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Sample records for calculated structural electronic

  1. Electronic structure calculations of calcium silicate hydrates

    International Nuclear Information System (INIS)

    Sterne, P.A.; Meike, A.

    1995-11-01

    Many phases in the calcium-silicate-hydrate system can develop in cement exposed over long periods of time to temperatures above 25 C. As a consequence, chemical reactions involving these phases can affect the relative humidity and water chemistry of a radioactive waste repository that contains significant amounts of cement. In order to predict and simulate these chemical reactions, the authors are developing an internally consistent database of crystalline Ca-Si-hydrate structures. The results of first principles electronic structure calculations on two such phases, wollastonite (CaSiO 3 ) and xonotlite (Ca 6 Si 6 O 17 (OH) 2 ), are reported here. The calculated ground state properties are in very good agreement with experiment, providing equilibrium lattice parameters within about 1--1.4% of the experimentally reported values. The roles of the different types of oxygen atoms, which are fundamental to understanding the energetics of crystalline Ca-Si-hydrates are briefly discussed in terms of their electronic state densities. The good agreement with experiment for the lattice parameters and the consistency of the electronic density of states features for the two structures demonstrate the applicability of these electronic structure methods in calculating the fundamental properties of these phases

  2. Atomic Reference Data for Electronic Structure Calculations

    CERN Document Server

    Kotochigova, S; Shirley, E L

    We have generated data for atomic electronic structure calculations, to provide a standard reference for results of specified accuracy under commonly used approximations. Results are presented here for total energies and orbital energy eigenvalues for all atoms from H to U, at microHartree accuracy in the total energy, as computed in the local-density approximation (LDA) the local-spin-density approximation (LSD); the relativistic local-density approximation (RLDA); and scalar-relativistic local-density approximation (ScRLDA).

  3. Cobalamins uncovered by modern electronic structure calculations

    DEFF Research Database (Denmark)

    Kepp, Kasper Planeta; Ryde, Ulf

    2009-01-01

    electronic-structure calculations, in particular density functional methods, the understanding of the molecular mechanism of cobalamins has changed dramatically, going from a dominating view of trans-steric strain effects to a much more complex view involving an arsenal of catalytic strategies. Among...... these are cis-steric distortions, electrostatic stabilization of radical products, the realization that nucleotide units can serve as polar handles, and the careful design of the active sites, with polar residues in the radical enzymes and non-polar residues in the transferases. Together, these strategies...

  4. Multilevel domain decomposition for electronic structure calculations

    International Nuclear Information System (INIS)

    Barrault, M.; Cances, E.; Hager, W.W.; Le Bris, C.

    2007-01-01

    We introduce a new multilevel domain decomposition method (MDD) for electronic structure calculations within semi-empirical and density functional theory (DFT) frameworks. This method iterates between local fine solvers and global coarse solvers, in the spirit of domain decomposition methods. Using this approach, calculations have been successfully performed on several linear polymer chains containing up to 40,000 atoms and 200,000 atomic orbitals. Both the computational cost and the memory requirement scale linearly with the number of atoms. Additional speed-up can easily be obtained by parallelization. We show that this domain decomposition method outperforms the density matrix minimization (DMM) method for poor initial guesses. Our method provides an efficient preconditioner for DMM and other linear scaling methods, variational in nature, such as the orbital minimization (OM) procedure

  5. Block Tridiagonal Matrices in Electronic Structure Calculations

    DEFF Research Database (Denmark)

    Petersen, Dan Erik

    in the Landauer–Büttiker ballistic transport regime. These calculations concentrate on determining the so– called Green’s function matrix, or portions thereof, which is the inverse of a block tridiagonal general complex matrix. To this end, a sequential algorithm based on Gaussian elimination named Sweeps...

  6. First-principle calculations of structural, electronic, optical, elastic ...

    Indian Academy of Sciences (India)

    S CHEDDADI

    2017-11-28

    Nov 28, 2017 ... First-principle calculations on the structural, electronic, optical, elastic and thermal properties of the chalcopyrite ... The Kohn–Sham equations were solved using the ... RMTKmax = 7 was used for all the investigated systems,.

  7. Dissociative recombination of interstellar ions: electronic structure calculations for HCO+

    International Nuclear Information System (INIS)

    Kraemer, W.P.; Hazi, A.U.

    1985-01-01

    The present study of the interstellar formyl ion HCO + is the first attempt to investigate dissociative recombination for a triatomic molecular ion using an entirely theoretical approach. We describe a number of fairly extensive electronic structure calculations that were performed to determine the reaction mechanism of the e-HCO + process. Similar calculations for the isoelectronic ions HOC + and HN 2 + are in progress. 60 refs

  8. First principles calculations of structural, electronic and thermal ...

    Indian Academy of Sciences (India)

    Home; Journals; Bulletin of Materials Science; Volume 37; Issue 5. First principles calculations of structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and PbTe compounds. N Boukhris H Meradji S Amara Korba S Drablia S Ghemid F El Haj Hassan. Volume 37 Issue 5 August 2014 pp 1159-1166 ...

  9. First-principle calculations of the structural, electronic ...

    Indian Academy of Sciences (India)

    First-principle calculations were performed to study the structural, electronic, thermodynamic and thermal properties of ... functional theory (DFT) combined with the quasi-harmonic .... is consistent with Vegard's law which assumes that the lat- tice constant varies .... reflects a charge-transfer effect which is due to the different.

  10. Development and application of advanced methods for electronic structure calculations

    DEFF Research Database (Denmark)

    Schmidt, Per Simmendefeldt

    . For this reason, part of this thesis relates to developing and applying a new method for constructing so-called norm-conserving PAW setups, that are applicable to GW calculations by using a genetic algorithm. The effect of applying the new setups significantly affects the absolute band positions, both for bulk......This thesis relates to improvements and applications of beyond-DFT methods for electronic structure calculations that are applied in computational material science. The improvements are of both technical and principal character. The well-known GW approximation is optimized for accurate calculations...... of electronic excitations in two-dimensional materials by exploiting exact limits of the screened Coulomb potential. This approach reduces the computational time by an order of magnitude, enabling large scale applications. The GW method is further improved by including so-called vertex corrections. This turns...

  11. Thick-Restart Lanczos Method for Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Simon, Horst D.; Wang, L.-W.; Wu, Kesheng

    1999-01-01

    This paper describes two recent innovations related to the classic Lanczos method for eigenvalue problems, namely the thick-restart technique and dynamic restarting schemes. Combining these two new techniques we are able to implement an efficient eigenvalue problem solver. This paper will demonstrate its effectiveness on one particular class of problems for which this method is well suited: linear eigenvalue problems generated from non-self-consistent electronic structure calculations

  12. First principle calculations of alkali hydride electronic structures

    International Nuclear Information System (INIS)

    Novakovic, N; Radisavljevic, I; Colognesi, D; Ostojic, S; Ivanovic, N

    2007-01-01

    Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common features in the electronic structure of these compounds, but also clear differences, which cannot be explained using simple empirical trends. The differences are particularly prominent in the electronic distributions and interactions in various crystallographic planes. In the light of these findings we have elaborated some selected experimental results and discussed several theoretical approaches frequently used for the description of various alkali hydride properties

  13. Wavelets in self-consistent electronic structure calculations

    International Nuclear Information System (INIS)

    Wei, S.; Chou, M.Y.

    1996-01-01

    We report the first implementation of orthonormal wavelet bases in self-consistent electronic structure calculations within the local-density approximation. These local bases of different scales efficiently describe localized orbitals of interest. As an example, we studied two molecules, H 2 and O 2 , using pseudopotentials and supercells. Considerably fewer bases are needed compared with conventional plane-wave approaches, yet calculated binding properties are similar. Our implementation employs fast wavelet and Fourier transforms, avoiding evaluating any three-dimensional integral numerically. copyright 1996 The American Physical Society

  14. Electronic structure calculations on nitride semiconductors and their alloys

    International Nuclear Information System (INIS)

    Dugdale, D.

    2000-09-01

    Calculations of the electronic properties of AIN, GaN, InN and their alloys are presented. Initial calculations are performed using the first principles pseudopotential method to obtain accurate lattice constants. Further calculations then investigate bonding in the nitrides through population analysis and density of state calculations. The empirical pseudopotential method is also used in this work. Pseudopotentials for each of the nitrides are constructed using a functional form that allows strained material and alloys to be studied. The conventional k.p valence band parameters for both zincblende and wurtzite are obtained from the empirical band structure using two different methods. A Monte-Carlo fitting of the k.p band structure to the pseudopotential data (or an effective mass method for the zincblende structure) is used to produce one set. Another set is obtained directly from the momentum matrix elements and energy eigenvalues at the centre of the Brillouin zone. Both methods of calculating k.p parameters produce band structure in excellent agreement with the original empirical band calculations near the centre of the Brillouin zone. The advantage of the direct method is that it produces consistent sets of parameters, and can be used in studies involving a series of alloy compositions. Further empirical pseudopotential method calculations are then performed for alloys of the nitrides. In particular, the variation of the band gap with alloy composition is investigated, and good agreement with theory and experiment is found. The direct method is used to obtain k.p parameters for the alloys, and is contrasted with the fitting approach. The behaviour of the nitrides under strain is also studied. In particular. valence band offsets for nitride heterojunctions are calculated, and a strong forward- backward asymmetry in the band offset is found, in good agreement with other results in the literature. (author)

  15. Spectral-Product Methods for Electronic Structure Calculations (Preprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Mills, J. E; Boatz, J. A

    2006-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  16. Spectral-Product Methods for Electronic Structure Calculations (Postprint)

    National Research Council Canada - National Science Library

    Langhoff, P. W; Hinde, R. J; Mills, J. D; Boatz, J. A

    2007-01-01

    .... The spectral-product approach to molecular electronic structure avoids the repeated evaluations of the one- and two-electron integrals required in construction of polyatomic Hamiltonian matrices...

  17. Comparison of optimization methods for electronic-structure calculations

    International Nuclear Information System (INIS)

    Garner, J.; Das, S.G.; Min, B.I.; Woodward, C.; Benedek, R.

    1989-01-01

    The performance of several local-optimization methods for calculating electronic structure is compared. The fictitious first-order equation of motion proposed by Williams and Soler is integrated numerically by three procedures: simple finite-difference integration, approximate analytical integration (the Williams-Soler algorithm), and the Born perturbation series. These techniques are applied to a model problem for which exact solutions are known, the Mathieu equation. The Williams-Soler algorithm and the second Born approximation converge equally rapidly, but the former involves considerably less computational effort and gives a more accurate converged solution. Application of the method of conjugate gradients to the Mathieu equation is discussed

  18. Self-consistent electronic-structure calculations for interface geometries

    International Nuclear Information System (INIS)

    Sowa, E.C.; Gonis, A.; MacLaren, J.M.; Zhang, X.G.

    1992-01-01

    This paper describes a technique for computing self-consistent electronic structures and total energies of planar defects, such as interfaces, which are embedded in an otherwise perfect crystal. As in the Layer Korringa-Kohn-Rostoker approach, the solid is treated as a set of coupled layers of atoms, using Bloch's theorem to take advantage of the two-dimensional periodicity of the individual layers. The layers are coupled using the techniques of the Real-Space Multiple-Scattering Theory, avoiding artificial slab or supercell boundary conditions. A total-energy calculation on a Cu crystal, which has been split apart at a (111) plane, is used to illustrate the method

  19. Efficient evaluation of atom tunneling combined with electronic structure calculations.

    Science.gov (United States)

    Ásgeirsson, Vilhjálmur; Arnaldsson, Andri; Jónsson, Hannes

    2018-03-14

    Methodology for finding optimal tunneling paths and evaluating tunneling rates for atomic rearrangements is described. First, an optimal JWKB tunneling path for a system with fixed energy is obtained using a line integral extension of the nudged elastic band method. Then, a calculation of the dynamics along the path is used to determine the temperature at which it corresponds to an optimal Feynman path for thermally activated tunneling (instanton) and a harmonic approximation is used to estimate the transition rate. The method is illustrated with calculations for a modified two-dimensional Müller-Brown surface but is efficient enough to be used in combination with electronic structure calculations of the energy and atomic forces in systems containing many atoms. An example is presented where tunneling is the dominant mechanism well above room temperature as an H 3 BNH 3 molecule dissociates to form H 2 . Also, a solid-state example is presented where density functional theory calculations of H atom tunneling in a Ta crystal give close agreement with experimental measurements on hydrogen diffusion over a wide range in temperature.

  20. Auxiliary basis expansions for large-scale electronic structure calculations.

    Science.gov (United States)

    Jung, Yousung; Sodt, Alex; Gill, Peter M W; Head-Gordon, Martin

    2005-05-10

    One way to reduce the computational cost of electronic structure calculations is to use auxiliary basis expansions to approximate four-center integrals in terms of two- and three-center integrals, usually by using the variationally optimum Coulomb metric to determine the expansion coefficients. However, the long-range decay behavior of the auxiliary basis expansion coefficients has not been characterized. We find that this decay can be surprisingly slow. Numerical experiments on linear alkanes and a toy model both show that the decay can be as slow as 1/r in the distance between the auxiliary function and the fitted charge distribution. The Coulomb metric fitting equations also involve divergent matrix elements for extended systems treated with periodic boundary conditions. An attenuated Coulomb metric that is short-range can eliminate these oddities without substantially degrading calculated relative energies. The sparsity of the fit coefficients is assessed on simple hydrocarbon molecules and shows quite early onset of linear growth in the number of significant coefficients with system size using the attenuated Coulomb metric. Hence it is possible to design linear scaling auxiliary basis methods without additional approximations to treat large systems.

  1. Cluster model calculations of the solid state materials electron structure

    International Nuclear Information System (INIS)

    Pelikan, P.; Biskupic, S.; Banacky, P.; Zajac, A.; Svrcek, A.; Noga, J.

    1997-01-01

    Materials of the general composition ACuO 2 are the parent compounds of so called infinite layer superconductors. In the paper presented the electron structure of the compounds CaCuO 2 , SrCuO2, Ca 0.86 Sr 0.14 CuO2 and Ca 0.26 Sr 0.74 CuO 2 were calculated. The cluster models consisting of 192 atoms were computed using quasi relativistic version of semiempirical INDO method. The obtained results indicate the strong ionicity of Ca/Sr-O bonds and high covalency of Cu-bonds. The width of energy gap at the Fermi level increases as follows: Ca 0.26 Sr 0.74 CuO 2 0.86 Sr 0.14 CuO2 2 . This order correlates with the fact that materials of the composition Ca x Sr 1-x CuO 2 have have the high temperatures of the superconductive transition (up to 110 K). Materials partially substituted by Sr 2+ have also the higher density of states in the close vicinity at the Fermi level that ai the additional condition for the possibility of superconductive transition. It was calculated the strong influence of the vibration motions to the energy gap at the Fermi level. (authors). 1 tabs., 2 figs., 10 refs

  2. Ab-initio electronic band structure calculations for beryllium chalcogenides

    International Nuclear Information System (INIS)

    Kalpana, G.; Pari, G.; Yousuf, Mohammad

    1997-01-01

    The first principle tight-binding linear muffin-tin orbital method within the local density approximation (LDA) has been used to calculate the ground state properties, structural phase transition and pressure dependence of band gap of BeS, BeSe and BeTe. We have calculated the energy-volume relations for these compounds in the B3 and B8 phases. The calculated lattice parameters, bulk modulus and the pressure-volume relation were found to be in good agreement with the recent experimental results. The calculated B3→B8 structural transition pressure for BeS, BeSe and BeTe agree well with the recent experimental results. Our calculations show that these compounds are indirect band gap (Γ-X) semiconductors at ambient conditions. The calculated band gap values are found to be underestimated by 20-30% which is due to the usage of LDA. After the structural transition to the B8 phase, BeS continues to be indirect band gap semiconductors and ultimately above 100 GPa it metallises, BeSe and BeTe are metallic at the B3→B8 structural transition. (author)

  3. Quasiparticle GW calculations within the GPAW electronic structure code

    DEFF Research Database (Denmark)

    Hüser, Falco

    The GPAW electronic structure code, developed at the physics department at the Technical University of Denmark, is used today by researchers all over the world to model the structural, electronic, optical and chemical properties of materials. They address fundamental questions in material science...... and use their knowledge to design new materials for a vast range of applications. Todays hottest topics are, amongst many others, better materials for energy conversion (e.g. solar cells), energy storage (batteries) and catalysts for the removal of environmentally dangerous exhausts. The mentioned...... properties are to a large extent governed by the physics on the atomic scale, that means pure quantum mechanics. For many decades, Density Functional Theory has been the computational method of choice, since it provides a fairly easy and yet accurate way of determining electronic structures and related...

  4. First principles calculations of structural, electronic and thermal ...

    Indian Academy of Sciences (India)

    Administrator

    2013-07-28

    Jul 28, 2013 ... The structural, electronic and thermal properties of lead chalcogenides PbS, PbSe and BeTe using .... results for all the systems are presented in table 1, along ... as interatomic bonding, equations of state and phonon spectra.

  5. Grid-based electronic structure calculations: The tensor decomposition approach

    Energy Technology Data Exchange (ETDEWEB)

    Rakhuba, M.V., E-mail: rakhuba.m@gmail.com [Skolkovo Institute of Science and Technology, Novaya St. 100, 143025 Skolkovo, Moscow Region (Russian Federation); Oseledets, I.V., E-mail: i.oseledets@skoltech.ru [Skolkovo Institute of Science and Technology, Novaya St. 100, 143025 Skolkovo, Moscow Region (Russian Federation); Institute of Numerical Mathematics, Russian Academy of Sciences, Gubkina St. 8, 119333 Moscow (Russian Federation)

    2016-05-01

    We present a fully grid-based approach for solving Hartree–Fock and all-electron Kohn–Sham equations based on low-rank approximation of three-dimensional electron orbitals. Due to the low-rank structure the total complexity of the algorithm depends linearly with respect to the one-dimensional grid size. Linear complexity allows for the usage of fine grids, e.g. 8192{sup 3} and, thus, cheap extrapolation procedure. We test the proposed approach on closed-shell atoms up to the argon, several molecules and clusters of hydrogen atoms. All tests show systematical convergence with the required accuracy.

  6. Software abstractions and computational issues in parallel structure adaptive mesh methods for electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kohn, S.; Weare, J.; Ong, E.; Baden, S.

    1997-05-01

    We have applied structured adaptive mesh refinement techniques to the solution of the LDA equations for electronic structure calculations. Local spatial refinement concentrates memory resources and numerical effort where it is most needed, near the atomic centers and in regions of rapidly varying charge density. The structured grid representation enables us to employ efficient iterative solver techniques such as conjugate gradient with FAC multigrid preconditioning. We have parallelized our solver using an object- oriented adaptive mesh refinement framework.

  7. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed

    2012-08-20

    We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.

  8. Accelerating VASP electronic structure calculations using graphic processing units

    KAUST Repository

    Hacene, Mohamed; Anciaux-Sedrakian, Ani; Rozanska, Xavier; Klahr, Diego; Guignon, Thomas; Fleurat-Lessard, Paul

    2012-01-01

    We present a way to improve the performance of the electronic structure Vienna Ab initio Simulation Package (VASP) program. We show that high-performance computers equipped with graphics processing units (GPUs) as accelerators may reduce drastically the computation time when offloading these sections to the graphic chips. The procedure consists of (i) profiling the performance of the code to isolate the time-consuming parts, (ii) rewriting these so that the algorithms become better-suited for the chosen graphic accelerator, and (iii) optimizing memory traffic between the host computer and the GPU accelerator. We chose to accelerate VASP with NVIDIA GPU using CUDA. We compare the GPU and original versions of VASP by evaluating the Davidson and RMM-DIIS algorithms on chemical systems of up to 1100 atoms. In these tests, the total time is reduced by a factor between 3 and 8 when running on n (CPU core + GPU) compared to n CPU cores only, without any accuracy loss. © 2012 Wiley Periodicals, Inc.

  9. Electronic structure of PPP@ZnO from all-electron quasiarticle calculations

    Science.gov (United States)

    Höffling, Benjamin; Nabok, Dimitri; Draxl, Claudia; Condensed Matter Theory Group, Humboldt University Berlin Team

    We investigate the electronic properties of poly(para-phenylene) (PPP) adsorbed on the non-polar (001) surface of rocksalt (rs) ZnO using all-electron density functional theory (DFT) as well as quasiparticle (QP) calculations within the GW approach. A particular focus is put on the electronic band discontinuities at the interface, where we investigate the impact of quantum confinement, molecular polarization, and charge rearrangement. For our prototypical system, PPP@ZnO, we find a type-I heterostructure. Comparison of the band offsets derived from a QP-treatment of the hybrid system with predictions based on mesoscopic methods, like the Shockley-Anderson model or alignment via the electrostatic potential, reveals the inadequacy of these simple approaches for the prediction of the electronic structure of such inorganic/organic heterosystems. Finally, we explore the optical excitations of the interface compared to the features of the pristine components and discuss the methodological implications for the ab-initio treatment of interface electronics.

  10. Electronic Structure Calculation of Permanent Magnets using the KKR Green's Function Method

    Science.gov (United States)

    Doi, Shotaro; Akai, Hisazumi

    2014-03-01

    Electronic structure and magnetic properties of permanent magnetic materials, especially Nd2Fe14B, are investigated theoretically using the KKR Green's function method. Important physical quantities in magnetism, such as magnetic moment, Curie temperature, and anisotropy constant, which are obtained from electronics structure calculations in both cases of atomic-sphere-approximation and full-potential treatment, are compared with past band structure calculations and experiments. The site preference of heavy rare-earth impurities are also evaluated through the calculation of formation energy with the use of coherent potential approximations. Further, the development of electronic structure calculation code using the screened KKR for large super-cells, which is aimed at studying the electronic structure of realistic microstructures (e.g. grain boundary phase), is introduced with some test calculations.

  11. Calculation technique of free and impurity ion electronic structures

    International Nuclear Information System (INIS)

    Kulagin, N.A.; Sviridov, D.T.

    1986-01-01

    The monograph deals with calculation technique of free and impurity ion spectra with completed nl N -shell. The principles of the theory of irreducible tensor operators, genealogical coefficients, calculation technique of angular and radial parts of matrix elements operators are stated. The correlation accounting methods in free ions are considered in detail. The principles of the theory of crystal field and ligand field, the method of self-consistent field for impurity ions are reported. The technique efficiency based on example of lanthanum and actinium group ions is shown. Experimental data by nf N -ion spectra are given. The tables of angular coefficients, energy values of X-ray lines of rare earth ions and genealogical coefficients are given in the appendix

  12. Wavelets as basis functions in electronic structure calculations

    International Nuclear Information System (INIS)

    Chauvin, C.

    2005-11-01

    This thesis is devoted to the definition and the implementation of a multi-resolution method to determine the fundamental state of a system composed of nuclei and electrons. In this work, we are interested in the Density Functional Theory (DFT), which allows to express the Hamiltonian operator with the electronic density only, by a Coulomb potential and a non-linear potential. This operator acts on orbitals, which are solutions of the so-called Kohn-Sham equations. Their resolution needs to express orbitals and density on a set of functions owing both physical and numerical properties, as explained in the second chapter. One can hardly satisfy these two properties simultaneously, that is why we are interested in orthogonal and bi-orthogonal wavelets basis, whose properties of interpolation are presented in the third chapter. We present in the fourth chapter three dimensional solvers for the Coulomb's potential, using not only the preconditioning property of wavelets, but also a multigrid algorithm. Determining this potential allows us to solve the self-consistent Kohn-Sham equations, by an algorithm presented in chapter five. The originality of our method consists in the construction of the stiffness matrix, combining a Galerkin formulation and a collocation scheme. We analyse the approximation properties of this method in case of linear Hamiltonian, such as harmonic oscillator and hydrogen, and present convergence results of the DFT for small electrons. Finally we show how orbital compression reduces considerably the number of coefficients to keep, while preserving a good accuracy of the fundamental energy. (author)

  13. The role of ab initio electronic structure calculations in studies of the strength of materials

    International Nuclear Information System (INIS)

    Sob, M.; Friak, M.; Legut, D.; Fiala, J.; Vitek, V.

    2004-01-01

    In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is then illustrated by calculations of theoretical tensile strength in iron and in the intermetallic compound Ni 3 Al. The anisotropy of calculated tensile strength is explained in terms of higher-symmetry structures encountered along the deformation paths studied. The table summarizing values of theoretical tensile strengths calculated up to now is presented and the role of ab initio electronic structure calculations in contemporary studies of the strength of material is discussed

  14. Basic concepts of Density Functional Theory: Electronic structure calculation

    International Nuclear Information System (INIS)

    Sharma, B. Indrajit

    2016-01-01

    We are looking for a material which possesses the required properties as demanded for technological applications. For this we have to repeat the preparation of the appropriate materials and its characterizations. So, before proceeding to experiments, one can study on computer generated structure and predict the properties of the desired material. To do this, a concept of Density Functional Theory comes out. (paper)

  15. Plane-wave electronic structure calculations on a parallel supercomputer

    International Nuclear Information System (INIS)

    Nelson, J.S.; Plimpton, S.J.; Sears, M.P.

    1993-01-01

    The development of iterative solutions of Schrodinger's equation in a plane-wave (pw) basis over the last several years has coincided with great advances in the computational power available for performing the calculations. These dual developments have enabled many new and interesting condensed matter phenomena to be studied from a first-principles approach. The authors present a detailed description of the implementation on a parallel supercomputer (hypercube) of the first-order equation-of-motion solution to Schrodinger's equation, using plane-wave basis functions and ab initio separable pseudopotentials. By distributing the plane-waves across the processors of the hypercube many of the computations can be performed in parallel, resulting in decreases in the overall computation time relative to conventional vector supercomputers. This partitioning also provides ample memory for large Fast Fourier Transform (FFT) meshes and the storage of plane-wave coefficients for many hundreds of energy bands. The usefulness of the parallel techniques is demonstrated by benchmark timings for both the FFT's and iterations of the self-consistent solution of Schrodinger's equation for different sized Si unit cells of up to 512 atoms

  16. Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

    International Nuclear Information System (INIS)

    Havu, V.; Blum, V.; Havu, P.; Scheffler, M.

    2009-01-01

    We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as the more rigorous bottom-up approaches.

  17. Site-specific electronic structure analysis by channeling EELS and first-principles calculations.

    Science.gov (United States)

    Tatsumi, Kazuyoshi; Muto, Shunsuke; Yamamoto, Yu; Ikeno, Hirokazu; Yoshioka, Satoru; Tanaka, Isao

    2006-01-01

    Site-specific electronic structures were investigated by electron energy loss spectroscopy (EELS) under electron channeling conditions. The Al-K and Mn-L(2,3) electron energy loss near-edge structure (ELNES) of, respectively, NiAl2O4 and Mn3O4 were measured. Deconvolution of the raw spectra with the instrumental resolution function restored the blunt and hidden fine features, which allowed us to interpret the experimental spectral features by comparing with theoretical spectra obtained by first-principles calculations. The present method successfully revealed the electronic structures specific to the differently coordinated cationic sites.

  18. Origin of the 20-electron structure of Mg3 MnH7 : Density functional calculations

    Science.gov (United States)

    Gupta, M.; Singh, D. J.; Gupta, R.

    2005-03-01

    The electronic structure and stability of the 20-electron complex hydride, Mg3MnH7 is studied using density functional calculations. The heat of formation is larger in magnitude than that of MgH2 . The deviation from the 18-electron rule is explained by the predominantly ionic character of the band structure and a large crystal-field splitting of the Mn d bands. In particular, each H provides one deep band accomodating two electrons, while the Mn t2g bands hold an additional six electrons per formula unit.

  19. Hybrid functional calculation of electronic and phonon structure of BaSnO3

    International Nuclear Information System (INIS)

    Kim, Bog G.; Jo, J.Y.; Cheong, S.W.

    2013-01-01

    Barium stannate, BaSnO 3 (BSO), with a cubic perovskite structure, has been highlighted as a promising host material for the next generation transparent oxide electrodes. This study examined theoretically the electronic structure and phonon structure of BSO using hybrid density functional theory based on the HSE06 functional. The electronic structure results of BSO were corrected by extending the phonon calculations based on the hybrid density functional. The fundamental thermal properties were also predicted based on a hybrid functional calculation. Overall, a detailed understanding of the electronic structure, phonon modes and phonon dispersion of BSO will provide a theoretical starting-point for engineering applications of this material. - Graphical Abstract: (a) Crystal structure of BaSnO 3 . The center ball is Ba and small (red) ball on edge is oxygen and SnO 6 octahedrons are plotted as polyhedron. (b) Electronic band structure along the high symmetry point in the Brillouin zone using the HSE06 hybrid functional. (c) The phonon dispersion curve calculated using the HSE06 hybrid functional (d) Zone center lowest energy F 1u phonon mode. Highlights: ► We report the full hybrid functional calculation of not only the electronic structure but also the phonon structure for BaSnO 3 . ► The band gap calculation of HSE06 revealed an indirect gap with 2.48 eV. ► The effective mass at the conduction band minimum and valence band maximum was calculated. ► In addition, the phonon structure of BSO was calculated using the HSE06 functional. ► Finally, the heat capacity was calculated and compared with the recent experimental result.

  20. Fully local orbital-free calculation of electronic structure using pseudopotentials

    NARCIS (Netherlands)

    Pino, R.; Markvoort, Albert. J.; Santen, van R.A.; Hilbers, P.A.J.

    2003-01-01

    An exactly solvable orbital-free technique is applied to the calculation of the electronic structure of polyatomic systems. The Thomas–Fermi kinetic energy, local exchange, local electrostatic energy functionals, and pseudopotentials are used. Given the potential, the cost of the calculation of the

  1. Study on atomic and electronic structures of ceramic materials using spectroscopy, microscopy, and first principles calculation

    International Nuclear Information System (INIS)

    Mizoguchi, Teruyasu

    2011-01-01

    In this review, following two topics are introduced: 1) experimental and theoretical electron energy loss (EEL) near edge structures (ELNES) and X-ray absorption near edge structures (XANES), and 2) atomic and electronic structure analysis of ceramic interface by combing spectroscopy, microscopy, and first principles calculation. In the ELNES/XANES calculation, it is concluded that inclusion of core-hole effect in the calculation is essential. By combining high energy resolution observation and theoretical calculation, detailed analysis of the electronic structure is achieved. In addition, overlap population (OP) diagram is used to interpret the spectrum. In the case of AlN, sharp and intense first peak of N-K edge is found to reflect narrow dispersion of the conduction band bottom. By applying ELNES and the OP diagram to Cu/Al 2 O 3 heterointerface, it is revealed that intensity of prepeak in O-K edge is inverse proportional to interface strength. The relationships between atomic structure and defect energetics at SrTiO 3 grain boundary are also investigated, and reveal that the formation behavior of Ti vacancy is sensitive to the structural distortion. In addition, by using state-of-the-art spectroscopy, microscopy, and first principles calculations, atomic scale visualization of fluorine dopant in LaFeOAs and first principles calculation of HfO 2 phase transformation are demonstrated. (author)

  2. Calculations of electronic structure of UF6 molecule and crystal UO2 with relativistic pseudopotential

    International Nuclear Information System (INIS)

    Ehvarestov, R.A.; Panin, A.I.; Bandura, A.V.

    2008-01-01

    Account of relativistic effects on the properties of uranium hexafluoride is testified. Detailed comparison of single electron energies spectrum revealed in nonrelativistic (by Hartree-Fock method), relativistic (by Dirac-Fock method), and scalar-relativistic (using relativistic potential of atomic uranium frame) has been conducted. Optimization procedures of atomic basis in LCAO calculations of molecules and crystals permissive taking into account distortion of atomic orbitals when chemical bonding are discussed, and optimization effect of atomic basis on the results of scalar-relativistic calculations of UF 6 molecule properties is analyzed. Calculations of electronic structure and properties of UO 2 crystal having relativistic and nonrelativistic pseudopotentials have been realized [ru

  3. Ab Initio Calculations of the Electronic Structures and Biological Functions of Protein Molecules

    Science.gov (United States)

    Zheng, Haoping

    2003-04-01

    The self-consistent cluster-embedding (SCCE) calculation method reduces the computational effort from M3 to about M1 (M is the number of atoms in the system) with unchanged calculation precision. So the ab initio, all-electron calculation of the electronic structure and biological function of protein molecule becomes a reality, which will promote new proteomics considerably. The calculated results of two real protein molecules, the trypsin inhibitor from the seeds of squash Cucurbita maxima (CMTI-I, 436 atoms) and the Ascaris trypsin inhibitor (912 atoms, two three-dimensional structures), are presented. The reactive sites of the inhibitors are determined and explained. The precision of structure determination of inhibitors are tested theoretically.

  4. Development of the simulation package 'ELSES' for extra-large-scale electronic structure calculation

    International Nuclear Information System (INIS)

    Hoshi, T; Fujiwara, T

    2009-01-01

    An early-stage version of the simulation package 'ELSES' (extra-large-scale electronic structure calculation) is developed for simulating the electronic structure and dynamics of large systems, particularly nanometer-scale and ten-nanometer-scale systems (see www.elses.jp). Input and output files are written in the extensible markup language (XML) style for general users. Related pre-/post-simulation tools are also available. A practical workflow and an example are described. A test calculation for the GaAs bulk system is shown, to demonstrate that the present code can handle systems with more than one atom species. Several future aspects are also discussed.

  5. FEAST fundamental framework for electronic structure calculations: Reformulation and solution of the muffin-tin problem

    Science.gov (United States)

    Levin, Alan R.; Zhang, Deyin; Polizzi, Eric

    2012-11-01

    In a recent article Polizzi (2009) [15], the FEAST algorithm has been presented as a general purpose eigenvalue solver which is ideally suited for addressing the numerical challenges in electronic structure calculations. Here, FEAST is presented beyond the “black-box” solver as a fundamental modeling framework which can naturally address the original numerical complexity of the electronic structure problem as formulated by Slater in 1937 [3]. The non-linear eigenvalue problem arising from the muffin-tin decomposition of the real-space domain is first derived and then reformulated to be solved exactly within the FEAST framework. This new framework is presented as a fundamental and practical solution for performing both accurate and scalable electronic structure calculations, bypassing the various issues of using traditional approaches such as linearization and pseudopotential techniques. A finite element implementation of this FEAST framework along with simulation results for various molecular systems is also presented and discussed.

  6. Miniworkshop on Methods of Electronic Structure Calculations and Working Group on Disordered Alloys

    CERN Document Server

    Andersen, O K; Mookerjee, A

    1994-01-01

    Developments in the density functional theory and the methods of electronic structure calculations have made it possible to carry out ab-initio studies of a variety of materials efficiently and at a predictable level. This book covers many of those state-of-the-art developments and their applications to ordered and disordered materials, surfaces and interfaces and clusters, etc.

  7. Electronic structure of SnS deduced from photoelectron spectra and band-structure calculations

    NARCIS (Netherlands)

    Ettema, A.R.H.F.; Groot, R.A. de; Haas, C.; Turner, T.S.

    1992-01-01

    SnS is a layer compound with a phase transition from a high-temperature β phase to a low-temperature α phase with a lower symmetry. Ab initio band-structure calculations are presented for both phases. The calculations show that the charge distributions in the two phases are very similar. However,

  8. Tight binding electronic band structure calculation of achiral boron nitride single wall nanotubes

    International Nuclear Information System (INIS)

    Saxena, Prapti; Sanyal, Sankar P

    2006-01-01

    In this paper we report the Tight-Binding method, for the electronic structure calculations of achiral single wall Boron Nitride nanotubes. We have used the contribution of π electron only to define the electronic band structure for the solid. The Zone-folding method is used for the Brillouin Zone definition. Calculation of tight binding model parameters is done by fitting them to available experimental results of two-dimensional hexagonal monolayers of Boron Nitride. It has been found that all the boron nitride nanotubes (both zigzag and armchair) are constant gap semiconductors with a band gap of 5.27eV. All zigzag BNNTs are found to be direct gap semiconductors while all armchair nanotubes are indirect gap semiconductors. (author)

  9. Valence electron structure and bonding features of RuB2 and OSB2: The empirical electron theory calculations

    Institute of Scientific and Technical Information of China (English)

    2010-01-01

    The valence electron structure (VES) of RuB2 and OsB2 were calculated by the empirical electron theory (EET) of solids and molecules and compared with the results derived from the first-principles calculations. The distributions of covalent electrons in different bonds indicate that B-B and B-Me have remarkably covalent bonding characters. Lattice electrons cruising around Me-Me layers are found to have great influences on electronic conductivity and high temperature plasticity. The ultra-high values of elastic constant Cn in the two compounds originate from close-packed covalent bonding along the c axis. Uneven bond strengths and distributions of covalent bonds, especially for B-Afe bonds, yield significant anisotropy. Low ratios of lattice electrons to covalent electrons suggest the intrinsic embrittlement in crystals. The fact that the calculated cohesive energies well agree with experimental results demonstrates the good suitability of the EET calculations in estimating cohesive energy for transition-metal borides.

  10. Implementing and evaluating a fictitious electron dynamics method for the calculation of electronic structure: Application to the Si(100) surface

    International Nuclear Information System (INIS)

    Hoffman, M J H; Claassens, C H

    2006-01-01

    A density matrix based fictitious electron dynamics method for calculating electronic structure has been implemented within a semi-empirical quantum chemistry environment. This method uses an equation of motion that implicitly ensures the idempotency constraint on the density matrix. Test calculations showed that this method has potential of being combined with simultaneous atomic dynamics, in analogy to the popular Car-Parrinello method. In addition, the sparsity of the density matrix and the sophisticated though flexible way of ensuring idempotency conservation while integrating the equation of motion creates the potential of developing a fast linear scaling method

  11. Structural and electronic properties of LaPd2As2 superconductor: First-principle calculations

    Science.gov (United States)

    Singh, Birender; Kumar, Pradeep

    2017-05-01

    In present work we have studied electronic and structural properties of superconducting LaPd2As2 compound having collapsed tetragonal structure using first-principle calculations. The band structure calculations show that the LaPd2As2 is metallic consistent with the reported experimental observation, and the density of states plots clearly shows that at the Fermi level major contribution to density of states arises from Pd 4d and As 4p states, unlike the Fe-based superconductors where major contribution at the Fermi level comes from Fe 3d states. The estimated value of electron-phonon coupling is found to be 0.37, which gives the upper bound of superconducting transition temperature of 5K, suggesting the conventional nature of this superconductor.

  12. First-principle calculations on the structural and electronic properties of hard C11N4

    International Nuclear Information System (INIS)

    Li, Dongxu; Shi, Jiancheng; Lai, Mengling; Li, Rongkai; Yu, Dongli

    2014-01-01

    A graphite-like C 11 N 4 model was built by stacking graphene and a C 3 N 4 triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C 11 N 4 is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C 11 N 4 was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C 11 N 4 is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy

  13. A massively-parallel electronic-structure calculations based on real-space density functional theory

    International Nuclear Information System (INIS)

    Iwata, Jun-Ichi; Takahashi, Daisuke; Oshiyama, Atsushi; Boku, Taisuke; Shiraishi, Kenji; Okada, Susumu; Yabana, Kazuhiro

    2010-01-01

    Based on the real-space finite-difference method, we have developed a first-principles density functional program that efficiently performs large-scale calculations on massively-parallel computers. In addition to efficient parallel implementation, we also implemented several computational improvements, substantially reducing the computational costs of O(N 3 ) operations such as the Gram-Schmidt procedure and subspace diagonalization. Using the program on a massively-parallel computer cluster with a theoretical peak performance of several TFLOPS, we perform electronic-structure calculations for a system consisting of over 10,000 Si atoms, and obtain a self-consistent electronic-structure in a few hundred hours. We analyze in detail the costs of the program in terms of computation and of inter-node communications to clarify the efficiency, the applicability, and the possibility for further improvements.

  14. Kernel polynomial method for a nonorthogonal electronic-structure calculation of amorphous diamond

    International Nuclear Information System (INIS)

    Roeder, H.; Silver, R.N.; Drabold, D.A.; Dong, J.J.

    1997-01-01

    The Kernel polynomial method (KPM) has been successfully applied to tight-binding electronic-structure calculations as an O(N) method. Here we extend this method to nonorthogonal basis sets with a sparse overlap matrix S and a sparse Hamiltonian H. Since the KPM method utilizes matrix vector multiplications it is necessary to apply S -1 H onto a vector. The multiplication of S -1 is performed using a preconditioned conjugate-gradient method and does not involve the explicit inversion of S. Hence the method scales the same way as the original KPM method, i.e., O(N), although there is an overhead due to the additional conjugate-gradient part. We apply this method to a large scale electronic-structure calculation of amorphous diamond. copyright 1997 The American Physical Society

  15. Multi-Center Electronic Structure Calculations for Plasma Equation of State

    Energy Technology Data Exchange (ETDEWEB)

    Wilson, B G; Johnson, D D; Alam, A

    2010-12-14

    We report on an approach for computing electronic structure utilizing solid-state multi-center scattering techniques, but generalized to finite temperatures to model plasmas. This approach has the advantage of handling mixtures at a fundamental level without the imposition of ad hoc continuum lowering models, and incorporates bonding and charge exchange, as well as multi-center effects in the calculation of the continuum density of states.

  16. Ab initio calculations of the electronic structure and bonding characteristics of LaB6

    International Nuclear Information System (INIS)

    Hossain, Faruque M.; Riley, Daniel P.; Murch, Graeme E.

    2005-01-01

    Lanthanum hexaboride (LaB 6 , NIST SRM-660a) is widely used as a standard reference material for calibrating the line position and line shape parameters of powder diffraction instruments. The accuracy of this calibration technique is highly dependent on how completely the reference material is characterized. Critical to x-ray diffraction, this understanding must include the valence of the La atomic position, which in turn will influence the x-ray form factor (f) and hence the diffracted intensities. The electronic structure and bonding properties of LaB 6 have been investigated using ab initio plane-wave pseudopotential total energy calculations. The electronic properties and atomic bonding characteristics were analyzed by estimating the energy band structure and the density of states around the Fermi energy level. The calculated energy band structure is consistent with previously reported experimental findings; de Haas-van Alphen and two-dimensional angular correlation of electron-positron annihilation radiation. In addition, the bond strengths and types of atomic bonds in the LaB 6 compound were estimated by analyzing the Mulliken charge density population. The calculated result revealed the coexistence of covalent, ionic, and metallic bonding in the LaB 6 system and partially explains its high efficiency as a thermionic emitter

  17. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    International Nuclear Information System (INIS)

    Hao Xianfeng; Wu Zhijian; Xu Yuanhui; Zhou Defeng; Liu Xiaojuan; Meng Jian

    2007-01-01

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB 2 (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB 2 might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation

  18. Trends in elasticity and electronic structure of 5d transition metal diborides: first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Hao Xianfeng [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Wu Zhijian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Xu Yuanhui [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Zhou Defeng [School of Biological Engineering, Changchun University of Technology, Changchun 130012 (China); Liu Xiaojuan [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China); Meng Jian [Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022 (China)

    2007-05-16

    We investigate the cohesive energy, heat of formation, elastic constant and electronic band structure of transition metal diborides TMB{sub 2} (TM = Hf, Ta, W, Re, Os and Ir, Pt) in the Pmmn space group using the ab initio pseudopotential total energy method. Our calculations indicate that there is a relationship between elastic constant and valence electron concentration (VEC): the bulk modulus and shear modulus achieve their maximum when the VEC is in the range of 6.8-7.2. In addition, trends in the elastic constant are well explained in terms of electronic band structure analysis, e.g., occupation of valence electrons in states near the Fermi level, which determines the cohesive energy and elastic properties. The maximum in bulk modulus and shear modulus is attributed to the nearly complete filling of TM d-B p bonding states without filling the antibonding states. On the basis of the observed relationship, we predict that alloying W and Re in the orthorhombic structure OsB{sub 2} might be harder than alloying the Ir element. Indeed, the further calculations confirmed this expectation.

  19. The Dirac equation in electronic structure calculations: Accurate evaluation of DFT predictions for actinides

    International Nuclear Information System (INIS)

    Wills, John M.; Mattsson, Ann E.

    2012-01-01

    Brooks, Johansson, and Skriver, using the LMTO-ASA method and considerable insight, were able to explain many of the ground state properties of the actinides. In the many years since this work was done, electronic structure calculations of increasing sophistication have been applied to actinide elements and compounds, attempting to quantify the applicability of DFT to actinides and actinide compounds and to try to incorporate other methodologies (i.e. DMFT) into DFT calculations. Through these calculations, the limits of both available density functionals and ad hoc methodologies are starting to become clear. However, it has also become clear that approximations used to incorporate relativity are not adequate to provide rigorous tests of the underlying equations of DFT, not to mention ad hoc additions. In this talk, we describe the result of full-potential LMTO calculations for the elemental actinides, comparing results obtained with a full Dirac basis with those obtained from scalar-relativistic bases, with and without variational spin-orbit. This comparison shows that the scalar relativistic treatment of actinides does not have sufficient accuracy to provide a rigorous test of theory and that variational spin-orbit introduces uncontrolled errors in the results of electronic structure calculations on actinide elements.

  20. Exploring unimolecular dissociation kinetics of ethyl dibromide through electronic structure calculations

    Science.gov (United States)

    Gulvi, Nitin R.; Patel, Priyanka; Badani, Purav M.

    2018-04-01

    Pathway for dissociation of multihalogenated alkyls is observed to be competitive between molecular and atomic elimination products. Factors such as molecular structure, temperature and pressure are known to influence the same. Hence present work is focussed to explore mechanism and kinetics of atomic (Br) and molecular (HBr and Br2) elimination upon pyrolysis of 1,1- and 1,2-ethyl dibromide (EDB). For this purpose, electronic structure calculations were performed at DFT and CCSD(T) level of theory. In addition to concerted mechanism, an alternate energetically efficient isomerisation pathway has been exploited for molecular elimination. Energy calculations are further complimented by detailed kinetic investigation, over wide range of temperature and pressure, using suitable models like Canonical Transition State Theory, Statistical Adiabatic Channel Model and Troe's formalism. Our calculations suggest high branching ratio for dehydrohalogentation reaction, from both isomers of EDB. Fall off curve depicts good agreement between theoretically estimated and experimentally reported values.

  1. Energetics of intrinsic point defects in uranium dioxide from electronic-structure calculations

    International Nuclear Information System (INIS)

    Nerikar, Pankaj; Watanabe, Taku; Tulenko, James S.; Phillpot, Simon R.; Sinnott, Susan B.

    2009-01-01

    The stability range of intrinsic point defects in uranium dioxide is determined as a function of temperature, oxygen partial pressure, and non-stoichiometry. The computational approach integrates high accuracy ab initio electronic-structure calculations and thermodynamic analysis supported by experimental data. In particular, the density functional theory calculations are performed at the level of the spin polarized, generalized gradient approximation and includes the Hubbard U term; as a result they predict the correct anti-ferromagnetic insulating ground state of uranium oxide. The thermodynamic calculations enable the effects of system temperature and partial pressure of oxygen on defect formation energy to be determined. The predicted equilibrium properties and defect formation energies for neutral defect complexes match trends in the experimental literature quite well. In contrast, the predicted values for charged complexes are lower than the measured values. The calculations predict that the formation of oxygen interstitials becomes increasingly difficult as higher temperatures and reducing conditions are approached

  2. Electronic-structure calculations of praseodymium metal by means of modified density-functional theory

    International Nuclear Information System (INIS)

    Svane, A.; Trygg, J.; Johansson, B.; Eriksson, O.

    1997-01-01

    Electronic-structure calculations of elemental praseodymium are presented. Several approximations are used to describe the Pr f electrons. It is found that the low-pressure, trivalent phase is well described using either the self-interaction corrected (SIC) local-spin-density (LSD) approximation or the generalized-gradient approximation (GGA) with spin and orbital polarization (OP). In the SIC-LSD approach the Pr f electrons are treated explicitly as localized with a localization energy given by the self-interaction of the f orbital. In the GGA+OP scheme the f-electron localization is described by the onset of spin and orbital polarization, the energetics of which is described by spin-moment formation energy and a term proportional to the total orbital moment, L z 2 . The high-pressure phase is well described with the f electrons treated as band electrons, in either the LSD or the GGA approximations, of which the latter describes more accurately the experimental equation of state. The calculated pressure of the transition from localized to delocalized behavior is 280 kbar in the SIC-LSD approximation and 156 kbar in the GGA+OP approach, both comparing favorably with the experimentally observed transition pressure of 210 kbar. copyright 1997 The American Physical Society

  3. Structural, electronic and elastic properties of potassium hexatitanate crystal from first-principles calculations

    International Nuclear Information System (INIS)

    Hua Manyu; Li Yimin; Long Chunguang; Li Xia

    2012-01-01

    The structural, electronic and elastic properties of potassium hexatitanate (K 2 Ti 6 O 13 ) whisker were investigated using first-principles calculations. The calculated cell parameters of K 2 Ti 6 O 13 including lattice constants and atomic positions are in good agreement with the experimental data. The obtained formation enthalpy (-61.1535 eV/atom) and cohesive energy (-137.4502 eV/atom) are both negative, showing its high structural stability. Further analysis of the electronic structures shows that the potassium hexatitanate is a wide-band semiconductor. Within K 2 Ti 6 O 13 crystal, the Ti---O bonding interactions are stronger than that of K---O, while no apparent K---Ti bonding interactions can be observed. The structural stability of K 2 Ti 6 O 13 was closely associated with the covalent bond interactions between Ti (d) and O (p) orbits. Further calculations on elastic properties show that K 2 Ti 6 O 13 is a high stiffness and brittle material with small anisotropy in shear and compression.

  4. Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Mokhtari, A.; Akbarzadeh, H

    2003-09-01

    The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data.

  5. Ab initio calculations of the electronic and structural properties of beryllium-, magnesium- and calcium-nitrides

    International Nuclear Information System (INIS)

    Mokhtari, A.; Akbarzadeh, H.

    2003-01-01

    The electronic and structural properties of beryllium nitride (alpha and beta), magnesium- and calcium-nitrides were investigated using first principle full potential-linearized augmented plane wave method within density functional theory. We used Perdew and Wang-generalized gradient approximation, which is based on exchange correlation energy optimization, to calculate the total energy and the Engel-Vosko's GGA formalism, which optimize the corresponding potential, for band structure calculations. We also optimized internal parameters by relaxing the atomic positions in the force directions. Our results including lattice parameter, bulk modulus and it's pressure derivative, cohesive energy, band structure and density of states are compared with the experimental and other theoretical (Hartree-Fock approximation with a posteriori density functional correction) data

  6. Electronic structure calculations for BaSxSe1-x alloys

    International Nuclear Information System (INIS)

    Feng Zhenbao; Hu Haiquan; Cui Shouxin; Wang Wenjun

    2009-01-01

    A series of first principles calculations have been carried out to study structural, electronic properties of BaS x Se 1-x alloys. We have used the local density as well as the generalized gradient approximations for the exchange-correlation potential. The structural properties of these materials, in particular the composition dependence to the lattice constant and bulk modulus, are found to be linear. It is also found linear relationship between theoretical band gaps and 1/a 2 (where a is lattice constant).

  7. The calculation of the electron structure and optical properties of TiNi martensite

    International Nuclear Information System (INIS)

    Kul'kova, S.E.; Beketov, K.A.; Egorushkin, V.E.; Muryzhnikova, O.N.

    1995-01-01

    The self-consistent calculation of NiTi B2 and B19' phases have been performed by the linear muffin-tin orbital method in atomic sphere approximation (LMTO-ASA). Two approaches for calculation of B2-phase band structure have been used and the essential differences in the Fermi surface have been pointed out. The alterations of NiTi electron characteristics at the martensitic transition have been analyzed. The optical spectra and their peculiarities in B2 and monoclinic B19' phases have been discussed. In the frames of first principles method electron-positron annihilation characteristics in B2-NiTi have been investigated too. It was shown that a rather satisfactory agreement with experimental results for NiTi was achieved. (orig.)

  8. First -principles calculations of the crystal structure, electronic structure, and thermodynamic stability of Be(BH4)2

    NARCIS (Netherlands)

    van Setten, Michiel J.; de Wijs, Gilles A.; Brocks, G.

    2008-01-01

    Alanates and boranates are intensively studied because of their potential use as hydrogen storage materials. In this paper, we present a first-principles study of the electronic structure and the energetics of beryllium boranate BeBH42. From total energy calculations, we show that—in contrast to the

  9. On the Electronic Structure of Mesitylnickel Complexes of .alpha.-Diimines-Combining Structural Data, Spectroscopy and Calculations

    Czech Academy of Sciences Publication Activity Database

    Klein, A.; Bertagnolli, H.; Feth, M. P.; Záliš, Stanislav

    -, č. 13 (2004), s. 2784-2796 ISSN 1434-1948 R&D Projects: GA MŠk OC D14.20 Institutional research plan: CEZ:AV0Z4040901 Keywords : density functional calculations * electronic structure * Raman spectroscopy Subject RIV: CF - Physical ; Theoretical Chemistry Impact factor: 2.336, year: 2004

  10. Electronics Environmental Benefits Calculator

    Data.gov (United States)

    U.S. Environmental Protection Agency — The Electronics Environmental Benefits Calculator (EEBC) was developed to assist organizations in estimating the environmental benefits of greening their purchase,...

  11. A parallel orbital-updating based plane-wave basis method for electronic structure calculations

    International Nuclear Information System (INIS)

    Pan, Yan; Dai, Xiaoying; Gironcoli, Stefano de; Gong, Xin-Gao; Rignanese, Gian-Marco; Zhou, Aihui

    2017-01-01

    Highlights: • Propose three parallel orbital-updating based plane-wave basis methods for electronic structure calculations. • These new methods can avoid the generating of large scale eigenvalue problems and then reduce the computational cost. • These new methods allow for two-level parallelization which is particularly interesting for large scale parallelization. • Numerical experiments show that these new methods are reliable and efficient for large scale calculations on modern supercomputers. - Abstract: Motivated by the recently proposed parallel orbital-updating approach in real space method , we propose a parallel orbital-updating based plane-wave basis method for electronic structure calculations, for solving the corresponding eigenvalue problems. In addition, we propose two new modified parallel orbital-updating methods. Compared to the traditional plane-wave methods, our methods allow for two-level parallelization, which is particularly interesting for large scale parallelization. Numerical experiments show that these new methods are more reliable and efficient for large scale calculations on modern supercomputers.

  12. First-principles calculations of BC{sub 4}N nanostructures: stability and electronic structure

    Energy Technology Data Exchange (ETDEWEB)

    Freitas, A.; Azevedo, S. [Universidade Federal da Paraiba, CCEN, Departamento de Fisica, Joao Pessoa, PB (Brazil); Machado, M. [Universidade Federal de Pelotas, Departamento de Fisica, Pelotas, RS (Brazil); Kaschny, J.R. [Instituto Federal da Bahia-Campus Vitoria da Conquista, Vitoria da Conquista, BA (Brazil)

    2012-07-15

    In this work, we apply first-principles methods to investigate the stability and electronic structure of BC{sub 4}N nanostructures which were constructed from hexagonal graphite layers where substitutional nitrogen and boron atoms are placed at specific sites. These layers were rolled up to form zigzag and armchair nanotubes, with diameters varying from 7 to 12 A, or cut and bent to form nanocones, with 60 and 120 disclination angles. The calculation results indicate that the most stable structures are the ones which maximize the number of B-N and C-C bonds. It is found that the zigzag nanotubes are more stable than the armchair ones, where the strain energy decreases with increasing tube diameter D, following a 1/D {sup 2} law. The results show that the 60 disclination nanocones are the most stable ones. Additionally, the calculated electronic properties indicate a semiconducting behavior for all calculated structures, which is intermediate to the typical behaviors found for hexagonal boron nitride and graphene. (orig.)

  13. Absolute Hydration Free Energy of Proton from First Principles Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Zhan, Chang-Guo; Dixon, David A.

    2001-01-01

    The absolute hydration free energy of the proton, DGhyd298(H+), is one of the fundamental quantities for the thermodynamics of aqueous systems. Its exact value remains unknown despite extensive experimental and computational efforts. We report a first-principles determination of DGhyd298(H+) by using the latest developments in electronic structure theory and massively parallel computers. DGhyd298(H+) is accurately predicted to be -262.4 kcal/mol based on high-level, first-principles solvation-included electronic structure calculations. The absolute hydration free energies of other cations can be obtained by using appropriate available thermodynamic data in combination with this value. The high accuracy of the predicted absolute hydration free energy of proton is confirmed by applying the same protocol to predict DGhyd298(Li+)

  14. Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties

    International Nuclear Information System (INIS)

    Dacal, Luis C O; Cantarero, A

    2014-01-01

    Most III–V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different electronic band gap when compared with that grown in the zinc-blende phase. The electronic gap of wurtzite InAs at the Γ–point of the Brillouin zone (E 0 gap) has been recently measured, E 0 =0.46 eV at low temperature. The electronic gap at the A–point of the Brillouin zone (equivalent to the L–point in the zinc-blende structure, E 1 ) has also been obtained recently based on a resonant Raman scattering experiment. In this work, we calculate the band structure of InAs in the zinc-blende and wurtzite phases, using the full potential linearized augmented plane wave method, including spin-orbit interaction. The electronic band gap has been improved through the modified Becke–Johnson exchange-correlation potential. Both the E 0 and E 1 gaps agree very well with the experiment. From the calculations, a crystal field splitting of 0.122 eV and a spin-orbit splitting of 0.312 eV (the experimental value in zinc-blende InAs is 0.4 eV) has been obtained. Finally, we calculate the dielectric function of InAs in both the zinc-blende and wurtzite phases and a comparative discussion is given. (paper)

  15. Ab initio calculations of indium arsenide in the wurtzite phase: structural, electronic and optical properties

    Science.gov (United States)

    Dacal, Luis C. O.; Cantarero, A.

    2014-03-01

    Most III-V semiconductors, which acquire the zinc-blende phase as bulk materials, adopt the metastable wurtzite phase when grown in the form of nanowires. These are new semiconductors with new optical properties, in particular, a different electronic band gap when compared with that grown in the zinc-blende phase. The electronic gap of wurtzite InAs at the \\Gamma -point of the Brillouin zone ({{E}_{0}} gap) has been recently measured, {{E}_{0}}=0.46 eV at low temperature. The electronic gap at the A-point of the Brillouin zone (equivalent to the L-point in the zinc-blende structure, {{E}_{1}}) has also been obtained recently based on a resonant Raman scattering experiment. In this work, we calculate the band structure of InAs in the zinc-blende and wurtzite phases, using the full potential linearized augmented plane wave method, including spin-orbit interaction. The electronic band gap has been improved through the modified Becke-Johnson exchange-correlation potential. Both the {{E}_{0}} and {{E}_{1}} gaps agree very well with the experiment. From the calculations, a crystal field splitting of 0.122 eV and a spin-orbit splitting of 0.312 eV (the experimental value in zinc-blende InAs is 0.4 eV) has been obtained. Finally, we calculate the dielectric function of InAs in both the zinc-blende and wurtzite phases and a comparative discussion is given.

  16. Electronic Structure of Cu(tmdt2 Studied with First-Principles Calculations

    Directory of Open Access Journals (Sweden)

    Kiyoyuki Terakura

    2012-08-01

    Full Text Available We have studied the electronic structure of Cu(tmdt2, a material related to single-component molecular conductors, by first-principles calculations. The total energy calculations for several different magnetic configurations show that there is strong antiferromagnetic (AFM exchange coupling along the crystal a-axis. The electronic structures are analyzed in terms of the molecular orbitals near the Fermi level of isolated Cu(tmdt2 molecule. This analysis reveals that the system is characterized by the half-filled pdσ(− band whose intermolecular hopping integrals have strong one-dimensionality along the crystal a-axis. As the exchange splitting of the band is larger than the band width, the basic mechanism of the AFM exchange coupling is the superexchange. It will also be shown that two more ligand orbitals which are fairly insensitive to magnetism are located near the Fermi level. Because of the presence of these orbitals, the present calculation predicts that Cu(tmdt2 is metallic even in its AFM state, being inconsistent with the available experiment. Some comments will be made on the difference between Cu(tmdt2 and Cu(dmdt2.

  17. Convergence study of isogeometric analysis based on Bezier extraction in electronic structure calculations

    Czech Academy of Sciences Publication Activity Database

    Cimrman, R.; Novák, Matyáš; Kolman, Radek; Tůma, Miroslav; Plešek, Jiří; Vackář, Jiří

    2018-01-01

    Roč. 319, Feb (2018), s. 138-152 ISSN 0096-3003 R&D Projects: GA ČR GA17-12925S; GA ČR(CZ) GAP108/11/0853; GA MŠk(CZ) EF15_003/0000493 Institutional support: RVO:68378271 ; RVO:61388998 ; RVO:67985807 Keywords : electronic structure calculation * density functional theory * finite element method * isogeometric analysis OBOR OECD: Condensed matter physics (including formerly solid state physics, supercond.); Materials engineering (UT-L); Applied mathematics (UIVT-O) Impact factor: 1.738, year: 2016

  18. Dynamical optimization techniques for the calculation of electronic structure in solids

    International Nuclear Information System (INIS)

    Benedek, R.; Min, B.I.; Garner, J.

    1989-01-01

    The method of dynamical simulated annealing, recently introduced by Car and Parrinello, provides a new tool for electronic structure computation as well as for molecular dynamics simulation. In this paper, we explore an optimization technique that is complementary to dynamical simulated annealing, the method of steepest descents (SD). As an illustration, SD is applied to calculate the total energy of diamond-Si, a system previously treated by Car and Parrinello. The adaptation of SD to treat metallic systems is discussed and a numerical application is presented. (author) 18 refs., 3 figs

  19. Calculation of the electronic structure and contact hyperfine parameters of interstitial hydrogen in alkaline - earth fluorides

    International Nuclear Information System (INIS)

    Oliveira, L.E.M.C. de.

    1976-01-01

    The electronic structure of the interstitial hydrogen atom in alkaline-earth fluorides has been studied using the self-consistent-field multiple-scattering Xα method. In the calculations a cluster constituted by the hydrogen atom and its first anion and cation neighbors has been used. The contact parameters with the proton and the fluorine nuclei have been evaluated. The agreement obtained with the experimental results is in general good and indicates that this method is also appropriate to study defects in ionic crystals. (author) [pt

  20. Structural, electronic, and thermodynamic properties of curium dioxide: Density functional theory calculations

    Science.gov (United States)

    Hou, Ling; Li, Wei-Dong; Wang, Fangwei; Eriksson, Olle; Wang, Bao-Tian

    2017-12-01

    We present a systematic investigation of the structural, magnetic, electronic, mechanical, and thermodynamic properties of CmO2 with the local density approximation (LDA)+U and the generalized gradient approximation (GGA)+U approaches. The strong Coulomb repulsion and the spin-orbit coupling (SOC) effects on the lattice structures, electronic density of states, and band gaps are carefully studied, and compared with other A O2 (A =U , Np, Pu, and Am). The ferromagnetic configuration with half-metallic character is predicted to be energetically stable while a charge-transfer semiconductor is predicted for the antiferromagnetic configuration. The elastic constants and phonon spectra show that the fluorite structure is mechanically and dynamically stable. Based on the first-principles phonon density of states, the lattice vibrational energy is calculated using the quasiharmonic approximation. Then, the Gibbs free energy, thermal expansion coefficient, specific heat, and entropy are obtained and compared with experimental data. The mode Grüneisen parameters are presented to analyze the anharmonic properties. The Slack relation is applied to obtain the lattice thermal conductivity in temperature range of 300-1600 K. The phonon group velocities are also calculated to investigate the heat transfer. For all these properties, if available, we compare the results of CmO2 with other A O2 .

  1. Biomolecular Structure Information from High-Speed Quantum Mechanical Electronic Spectra Calculation.

    Science.gov (United States)

    Seibert, Jakob; Bannwarth, Christoph; Grimme, Stefan

    2017-08-30

    A fully quantum mechanical (QM) treatment to calculate electronic absorption (UV-vis) and circular dichroism (CD) spectra of typical biomolecules with thousands of atoms is presented. With our highly efficient sTDA-xTB method, spectra averaged along structures from molecular dynamics (MD) simulations can be computed in a reasonable time frame on standard desktop computers. This way, nonequilibrium structure and conformational, as well as purely quantum mechanical effects like charge-transfer or exciton-coupling, are included. Different from other contemporary approaches, the entire system is treated quantum mechanically and neither fragmentation nor system-specific adjustment is necessary. Among the systems considered are a large DNA fragment, oligopeptides, and even entire proteins in an implicit solvent. We propose the method in tandem with experimental spectroscopy or X-ray studies for the elucidation of complex (bio)molecular structures including metallo-proteins like myoglobin.

  2. Functional renormalization group approach to electronic structure calculations for systems without translational symmetry

    Science.gov (United States)

    Seiler, Christian; Evers, Ferdinand

    2016-10-01

    A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi surface, which can provide the organization principle for the renormalization group (RG) procedure. We here advance an alternative formulation, where the RG flow is organized in the energy-domain rather than in k space. This has the advantage that it can also be applied to inhomogeneous matter lacking a band structure, such as disordered metals or molecules. The energy-domain FRG (ɛ FRG) presented here accounts for Fermi-liquid corrections to quasiparticle energies and particle-hole excitations. It goes beyond the state of the art G W -BSE , because in ɛ FRG the Bethe-Salpeter equation (BSE) is solved in a self-consistent manner. An efficient implementation of the approach that has been tested against exact diagonalization calculations and calculations based on the density matrix renormalization group is presented. Similar to the conventional FRG, also the ɛ FRG is able to signalize the vicinity of an instability of the Fermi-liquid fixed point via runaway flow of the corresponding interaction vertex. Embarking upon this fact, in an application of ɛ FRG to the spinless disordered Hubbard model we calculate its phase boundary in the plane spanned by the interaction and disorder strength. Finally, an extension of the approach to finite temperatures and spin S =1 /2 is also given.

  3. Dose calculation for electrons

    International Nuclear Information System (INIS)

    Hirayama, Hideo

    1995-01-01

    The joint working group of ICRP/ICRU is advancing the works of reviewing the ICRP publication 51 by investigating the data related to radiation protection. In order to introduce the 1990 recommendation, it has been demanded to carry out calculation for neutrons, photons and electrons. As for electrons, EURADOS WG4 (Numerical Dosimetry) rearranged the data to be calculated at the meeting held in PTB Braunschweig in June, 1992, and the question and request were presented by Dr. J.L. Chartier, the responsible person, to the researchers who are likely to undertake electron transport Monte Carlo calculation. The author also has carried out the requested calculation as it was the good chance to do the mutual comparison among various computation codes regarding electron transport calculation. The content that the WG requested to calculate was the absorbed dose at depth d mm when parallel electron beam enters at angle α into flat plate phantoms of PMMA, water and ICRU4-element tissue, which were placed in vacuum. The calculation was carried out by the versatile electron-photon shower computation Monte Carlo code, EGS4. As the results, depth dose curves and the dependence of absorbed dose on electron energy, incident angle and material are reported. The subjects to be investigated are pointed out. (K.I.)

  4. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    International Nuclear Information System (INIS)

    Cao, Jun; Xie, Zhi-Zhong; Yu, Xiaodong

    2016-01-01

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S_2 state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S_0 state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T_1 state have been proposed for these phototranspositions.

  5. An economic prediction of the finer resolution level wavelet coefficients in electronic structure calculations.

    Science.gov (United States)

    Nagy, Szilvia; Pipek, János

    2015-12-21

    In wavelet based electronic structure calculations, introducing a new, finer resolution level is usually an expensive task, this is why often a two-level approximation is used with very fine starting resolution level. This process results in large matrices to calculate with and a large number of coefficients to be stored. In our previous work we have developed an adaptively refined solution scheme that determines the indices, where the refined basis functions are to be included, and later a method for predicting the next, finer resolution coefficients in a very economic way. In the present contribution, we would like to determine whether the method can be applied for predicting not only the first, but also the other, higher resolution level coefficients. Also the energy expectation values of the predicted wave functions are studied, as well as the scaling behaviour of the coefficients in the fine resolution limit.

  6. Investigation of metal/carbon-related materials for fuel cell applications by electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Ki-jeong [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of)]. E-mail: kong@krict.re.kr; Choi, Youngmin [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Ryu, Beyong-Hwan [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Lee, Jeong-O [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of); Chang, Hyunju [Korea Research Institute of Chemical Technology, P.O.Box 107, Yuseong, Daejeon 305-600 (Korea, Republic of)

    2006-07-15

    The potential of carbon-related materials, such as carbon nanotubes (CNTs) and graphite nanofibers (GNFs), supported metal catalysts as an electrode for fuel cell application was investigated using the first-principle electronic structure calculations. The stable binding geometries and energies of metal catalysts are determined on the CNT surface and the GNF edge. The catalyst metal is more tightly bound to the GNF edge than to the CNT surface because of the existence of active dangling bonds of edge carbon atoms. The diffusion barrier of metal atoms on the surface and edge is also obtained. From our calculation results, we have found that high dispersity is achievable for GNF due to high barrier against the diffusion of metal atoms, while CNT appears less suitable. The GNF with a large edge-to-wall ratio is more suitable for the high-performance electrode than perfect crystalline graphite or CNT.

  7. Investigation of metal/carbon-related materials for fuel cell applications by electronic structure calculations

    International Nuclear Information System (INIS)

    Kong, Ki-jeong; Choi, Youngmin; Ryu, Beyong-Hwan; Lee, Jeong-O; Chang, Hyunju

    2006-01-01

    The potential of carbon-related materials, such as carbon nanotubes (CNTs) and graphite nanofibers (GNFs), supported metal catalysts as an electrode for fuel cell application was investigated using the first-principle electronic structure calculations. The stable binding geometries and energies of metal catalysts are determined on the CNT surface and the GNF edge. The catalyst metal is more tightly bound to the GNF edge than to the CNT surface because of the existence of active dangling bonds of edge carbon atoms. The diffusion barrier of metal atoms on the surface and edge is also obtained. From our calculation results, we have found that high dispersity is achievable for GNF due to high barrier against the diffusion of metal atoms, while CNT appears less suitable. The GNF with a large edge-to-wall ratio is more suitable for the high-performance electrode than perfect crystalline graphite or CNT

  8. Excited-state dynamics of oxazole: A combined electronic structure calculations and dynamic simulations study

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Jun [Guizhou Provincial Key Laboratory of Computational Nano-material Science, Guizhou Education University, Guiyang, Guizhou 550018 (China); Guizhou Synergetic Innovation Center of Scientific Big Data for Advanced Manufacturing Technology, Guizhou Education University, Guiyang 550018 (China); Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China); Xie, Zhi-Zhong [Department of Chemistry, School of Chemistry, Chemical Engineering and Life Sciences, Wuhan University of Technology, Wuhan 430070 (China); Yu, Xiaodong, E-mail: yuxdhy@163.com [Department of Architecture and Chemical Engineering, Tangshan Polytechnic College, Tangshan 063020 (China)

    2016-08-02

    In the present work, the combined electronic structure calculations and surface hopping simulations have been performed to investigate the excited-state decay of the parent oxazole in the gas phase. Our calculations show that the S{sub 2} state decay of oxazole is an ultrafast process characterized by the ring-opening and ring-closure of the five-membered oxazole ring, in which the triplet contribution is minor. The ring-opening involves the O−C bond cleavage affording the nitrile ylide and airine intermediates, while the ring-closure gives rise to a bicyclic species through a 2−5 bond formation. The azirine and bicyclic intermediates in the S{sub 0} state are very likely involved in the phototranspositions of oxazoles. This is different from the previous mechanism in which these intermediates in the T{sub 1} state have been proposed for these phototranspositions.

  9. Tensor decomposition in electronic structure calculations on 3D Cartesian grids

    International Nuclear Information System (INIS)

    Khoromskij, B.N.; Khoromskaia, V.; Chinnamsetty, S.R.; Flad, H.-J.

    2009-01-01

    In this paper, we investigate a novel approach based on the combination of Tucker-type and canonical tensor decomposition techniques for the efficient numerical approximation of functions and operators in electronic structure calculations. In particular, we study applicability of tensor approximations for the numerical solution of Hartree-Fock and Kohn-Sham equations on 3D Cartesian grids. We show that the orthogonal Tucker-type tensor approximation of electron density and Hartree potential of simple molecules leads to low tensor rank representations. This enables an efficient tensor-product convolution scheme for the computation of the Hartree potential using a collocation-type approximation via piecewise constant basis functions on a uniform nxnxn grid. Combined with the Richardson extrapolation, our approach exhibits O(h 3 ) convergence in the grid-size h=O(n -1 ). Moreover, this requires O(3rn+r 3 ) storage, where r denotes the Tucker rank of the electron density with r=O(logn), almost uniformly in n. For example, calculations of the Coulomb matrix and the Hartree-Fock energy for the CH 4 molecule, with a pseudopotential on the C atom, achieved accuracies of the order of 10 -6 hartree with a grid-size n of several hundreds. Since the tensor-product convolution in 3D is performed via 1D convolution transforms, our scheme markedly outperforms the 3D-FFT in both the computing time and storage requirements.

  10. Gas phase structures and charge localization in small aluminum oxide anions: Infrared photodissociation spectroscopy and electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Song, Xiaowei; Fagiani, Matias R. [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany); Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, D-04103 Leipzig (Germany); Gewinner, Sandy; Schöllkopf, Wieland [Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195 Berlin (Germany); Asmis, Knut R., E-mail: knut.asmis@uni-leipzig.de, E-mail: js@chemie.hu-berlin.de [Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie, Universität Leipzig, Linnéstrasse 2, D-04103 Leipzig (Germany); Bischoff, Florian A.; Berger, Fabian; Sauer, Joachim, E-mail: knut.asmis@uni-leipzig.de, E-mail: js@chemie.hu-berlin.de [Institut für Chemie, Humboldt-Universität zu Berlin, Unter den Linden 6, D-10099 Berlin (Germany)

    2016-06-28

    We use cryogenic ion trap vibrational spectroscopy in combination with quantum chemical calculations to study the structure of mono- and dialuminum oxide anions. The infrared photodissociation spectra of D{sub 2}-tagged AlO{sub 1-4}{sup −} and Al{sub 2}O{sub 3-6}{sup −} are measured in the region from 400 to 1200 cm{sup −1}. Structures are assigned based on a comparison to simulated harmonic and anharmonic IR spectra derived from electronic structure calculations. The monoaluminum anions contain an even number of electrons and exhibit an electronic closed-shell ground state. The Al{sub 2}O{sub 3-6}{sup −} anions are oxygen-centered radicals. As a result of a delicate balance between localization and delocalization of the unpaired electron, only the BHLYP functional is able to qualitatively describe the observed IR spectra of all species with the exception of AlO{sub 3}{sup −}. Terminal Al–O stretching modes are found between 1140 and 960 cm{sup −1}. Superoxo and peroxo stretching modes are found at higher (1120-1010 cm{sup −1}) and lower energies (850-570 cm{sup −1}), respectively. Four modes in-between 910 and 530 cm{sup −1} represent the IR fingerprint of the common structural motif of dialuminum oxide anions, an asymmetric four-member Al–(O){sub 2}–Al ring.

  11. Electronic structure calculations of atomic transport properties in uranium dioxide: influence of strong correlations

    International Nuclear Information System (INIS)

    Dorado, B.

    2010-09-01

    Uranium dioxide UO 2 is the standard nuclear fuel used in pressurized water reactors. During in-reactor operation, the fission of uranium atoms yields a wide variety of fission products (FP) which create numerous point defects while slowing down in the material. Point defects and FP govern in turn the evolution of the fuel physical properties under irradiation. In this study, we use electronic structure calculations in order to better understand the fuel behavior under irradiation. In particular, we investigate point defect behavior, as well as the stability of three volatile FP: iodine, krypton and xenon. In order to take into account the strong correlations of uranium 5f electrons in UO 2 , we use the DFT+U approximation, based on the density functional theory. This approximation, however, creates numerous metastable states which trap the system and induce discrepancies in the results reported in the literature. To solve this issue and to ensure the ground state is systematically approached as much as possible, we use a method based on electronic occupancy control of the correlated orbitals. We show that the DFT+U approximation, when used with electronic occupancy control, can describe accurately point defect and fission product behavior in UO 2 and provide quantitative information regarding point defect transport properties in the oxide fuel. (author)

  12. Time domain numerical calculations of the short electron bunch wakefields in resistive structures

    Energy Technology Data Exchange (ETDEWEB)

    Tsakanian, Andranik

    2010-10-15

    The acceleration of electron bunches with very small longitudinal and transverse phase space volume is one of the most actual challenges for the future International Linear Collider and high brightness X-Ray Free Electron Lasers. The exact knowledge on the wake fields generated by the ultra-short electron bunches during its interaction with surrounding structures is a very important issue to prevent the beam quality degradation and to optimize the facility performance. The high accuracy time domain numerical calculations play the decisive role in correct evaluation of the wake fields in advanced accelerators. The thesis is devoted to the development of a new longitudinally dispersion-free 3D hybrid numerical scheme in time domain for wake field calculation of ultra short bunches in structures with walls of finite conductivity. The basic approaches used in the thesis to solve the problem are the following. For materials with high but finite conductivity the model of the plane wave reflection from a conducting half-space is used. It is shown that in the conductive half-space the field components perpendicular to the interface can be neglected. The electric tangential component on the surface contributes to the tangential magnetic field in the lossless area just before the boundary layer. For high conducting media, the task is reduced to 1D electromagnetic problem in metal and the so-called 1D conducting line model can be applied instead of a full 3D space description. Further, a TE/TM (''transverse electric - transverse magnetic'') splitting implicit numerical scheme along with 1D conducting line model is applied to develop a new longitudinally dispersion-free hybrid numerical scheme in the time domain. The stability of the new hybrid numerical scheme in vacuum, conductor and bound cell is studied. The convergence of the new scheme is analyzed by comparison with the well-known analytical solutions. The wakefield calculations for a number of

  13. First-principles calculations of the electronic and structural properties of GaSb

    Energy Technology Data Exchange (ETDEWEB)

    Castaño-González, E.-E. [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Seña, N. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mendoza-Estrada, V.; González-Hernández, R., E-mail: rhernandezj@uninorte.edu.co [Universidad del Norte, Grupo de Investigación en Física Aplicada, Departamento de Física (Colombia); Dussan, A. [Universidad Nacional de Colombia-Colombia, Departamento de Física, Grupo de Materiales Nanoestructurados y sus Aplicaciones (Colombia); Mesa, F., E-mail: fredy.mesa@urosario.edu.co [Universidad del Rosario, Grupo NanoTech, Facultad de Ciencias Naturales y Matemáticas (Colombia)

    2016-10-15

    In this paper, we carried out first-principles calculations in order to investigate the structural and electronic properties of the binary compound gallium antimonide (GaSb). This theoretical study was carried out using the Density Functional Theory within the plane-wave pseudopotential method. The effects of exchange and correlation (XC) were treated using the functional Local Density Approximation (LDA), generalized gradient approximation (GGA): Perdew–Burke–Ernzerhof (PBE), Perdew-Burke-Ernzerhof revised for solids (PBEsol), Perdew-Wang91 (PW91), revised Perdew–Burke–Ernzerhof (rPBE), Armiento–Mattson 2005 (AM05) and meta-generalized gradient approximation (meta-GGA): Tao–Perdew–Staroverov–Scuseria (TPSS) and revised Tao–Perdew–Staroverov–Scuseria (RTPSS) and modified Becke-Johnson (MBJ). We calculated the densities of state (DOS) and band structure with different XC potentials identified and compared them with the theoretical and experimental results reported in the literature. It was discovered that functional: LDA, PBEsol, AM05 and RTPSS provide the best results to calculate the lattice parameters (a) and bulk modulus (B{sub 0}); while for the cohesive energy (E{sub coh}), functional: AM05, RTPSS and PW91 are closer to the values obtained experimentally. The MBJ, Rtpss and AM05 values found for the band gap energy is slightly underestimated with those values reported experimentally.

  14. Wavelets as basis functions in electronic structure calculations; Les ondelettes comme fonction de base dans le calcul de structures electroniques

    Energy Technology Data Exchange (ETDEWEB)

    Chauvin, C

    2005-11-15

    This thesis is devoted to the definition and the implementation of a multi-resolution method to determine the fundamental state of a system composed of nuclei and electrons. In this work, we are interested in the Density Functional Theory (DFT), which allows to express the Hamiltonian operator with the electronic density only, by a Coulomb potential and a non-linear potential. This operator acts on orbitals, which are solutions of the so-called Kohn-Sham equations. Their resolution needs to express orbitals and density on a set of functions owing both physical and numerical properties, as explained in the second chapter. One can hardly satisfy these two properties simultaneously, that is why we are interested in orthogonal and bi-orthogonal wavelets basis, whose properties of interpolation are presented in the third chapter. We present in the fourth chapter three dimensional solvers for the Coulomb's potential, using not only the preconditioning property of wavelets, but also a multigrid algorithm. Determining this potential allows us to solve the self-consistent Kohn-Sham equations, by an algorithm presented in chapter five. The originality of our method consists in the construction of the stiffness matrix, combining a Galerkin formulation and a collocation scheme. We analyse the approximation properties of this method in case of linear Hamiltonian, such as harmonic oscillator and hydrogen, and present convergence results of the DFT for small electrons. Finally we show how orbital compression reduces considerably the number of coefficients to keep, while preserving a good accuracy of the fundamental energy. (author)

  15. CALCMIN - an EXCEL™ Visual Basic application for calculating mineral structural formulae from electron microprobe analyses

    Science.gov (United States)

    Brandelik, Andreas

    2009-07-01

    CALCMIN, an open source Visual Basic program, was implemented in EXCEL™. The program was primarily developed to support geoscientists in their routine task of calculating structural formulae of minerals on the basis of chemical analysis mainly obtained by electron microprobe (EMP) techniques. Calculation programs for various minerals are already included in the form of sub-routines. These routines are arranged in separate modules containing a minimum of code. The architecture of CALCMIN allows the user to easily develop new calculation routines or modify existing routines with little knowledge of programming techniques. By means of a simple mouse-click, the program automatically generates a rudimentary framework of code using the object model of the Visual Basic Editor (VBE). Within this framework simple commands and functions, which are provided by the program, can be used, for example, to perform various normalization procedures or to output the results of the computations. For the clarity of the code, element symbols are used as variables initialized by the program automatically. CALCMIN does not set any boundaries in complexity of the code used, resulting in a wide range of possible applications. Thus, matrix and optimization methods can be included, for instance, to determine end member contents for subsequent thermodynamic calculations. Diverse input procedures are provided, such as the automated read-in of output files created by the EMP. Furthermore, a subsequent filter routine enables the user to extract specific analyses in order to use them for a corresponding calculation routine. An event-driven, interactive operating mode was selected for easy application of the program. CALCMIN leads the user from the beginning to the end of the calculation process.

  16. Thiobenzamide: Structure of a free molecule as studied by gas electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Kolesnikova, Inna N.; Putkov, Andrei E.; Rykov, Anatolii N.; Shishkov, Igor F.

    2018-06-01

    The equilibrium (re) molecular structure of thiobenzamide along with rh1 structure has been determined in gas phase using gas electron-diffraction (GED) at about 127 °C and quantum-chemical calculations (QC). Rovibrational distance corrections to the thermal averaged GED structure have been computed with anharmonic force constants obtained at the MP2/cc-pVTZ level of theory. According to the results of GED and QC thiobenzamide exists as mixture of two non-planar enantiomers of C1 symmetry. The selected equilibrium geometrical parameters of thiobenzamide (re, Å and ∠e, deg) are the following: (Cdbnd S) = 1.641(4), (Csbnd N) = 1.352(2), (Csbnd C) = 1.478(9), (Cdbnd C)av = 1.395(2), CCN = 114.7(5), CCS = 123.4(5), C2C1C7S = 31(4), C6C1C7N = 29(4). The structure of thiobenzamide in the gas phase is markedly different to that in the literature for the single crystal. The differences between the gas and the solid structures are ascribed to the presence of intermolecular hydrogen bonding in the solid phase.

  17. Electronic structure of polycrystalline cadmium dichloride studied by X-ray spectroscopies and ab initio calculations

    International Nuclear Information System (INIS)

    Demchenko, I.N.; Chernyshova, M.; Stolte, W.C.; Speaks, D.T.; Derkachova, A.

    2012-01-01

    The electronic structure of cadmium dichloride has been studied by X-ray absorption near edge structure (XANES) and, for the first time, by resonant inelastic X-ray scattering (RIXS) at the Cl K edge. Good agreement was obtained between the non-resonant X-ray emission (XES) along with XANES experimental spectra and the calculated Cl 3p local partial density of states (DOS). The calculations were performed using the full-potential linearized-augmented-plane-wave with the local orbitals (FP-(L)APW l o) method utilized in the WIEN2k code. It was shown that the position of the RIXS band in CdCl 2 follows a linear dispersion according to the Raman–Stokes law if the excitation energy is tuned below the absorption threshold. The situation changes for core excitation above the photoabsorption threshold where the dispersion relation is split into two branches. The position of the resonant contribution does not depend on the excitation energy, while the excitonic sideband follows the Raman–Stoke law. Combined XANES and RIXS measurements compared to calculated band structure allowed us to determine the direct band gap of CdCl 2 to be at 5.7 ± 0.05 eV. -- Highlights: ► XANES at the K edge of Cl and related emission KV band interpreted within the ab initio DFT formalism. ► Two dominant contributions observed in RIXS data: the resonant and the excitonic ones. ► The dispersion relation below the absorption threshold follows Raman–Stokes law. ► Dispersion above the threshold splits into two qualitatively different relations. ► Overlapping of XAS spectrum with RIXS one makes possible to estimate direct band gap value to be 5.7 eV.

  18. Electronic structure and thermal decomposition of 5-aminotetrazole studied by UV photoelectron spectroscopy and theoretical calculations

    Energy Technology Data Exchange (ETDEWEB)

    Pinto, Rui M., E-mail: ruipinto@fct.unl.pt [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal); Dias, Antonio A.; Costa, Maria L. [CFA, Centro de Fisica Atomica, Departamento de Fisica, Faculdade de Ciencias e Tecnologia, FCT, Universidade Nova de Lisboa, 2829-516 Caparica (Portugal)

    2011-03-18

    Graphical abstract: Gas-phase UV photoelectron spectrum of the thermal decomposition of 5-aminotetrazole (5ATZ), obtained at 245 {sup o}C, and mechanism underlying the thermal dissociation of 2H-5ATZ. Research highlights: {yields} Electronic structure of 5ATZ studied by photoelectron spectroscopy. {yields} Gas-phase 5-ATZ exists mainly as the 2H-tautomer. {yields} Thermal decomposition of 5ATZ gives N{sub 2}, NH{sub 2}CN, HN{sub 3} and HCN, at 245 {sup o}C. {yields} HCN can be originated from a carbene intermediate. - Abstract: The electronic properties and thermal decomposition of 5-aminotetrazole (5ATZ) are investigated using UV photoelectron spectroscopy (UVPES) and theoretical calculations. Simulated spectra of both 1H- and 2H-5ATZ, based on electron propagator methods, are produced in order to study the relative gas-phase tautomer population. The thermal decomposition results are rationalized in terms of intrinsic reaction coordinate (IRC) calculations. 5ATZ yields a HOMO ionization energy of 9.44 {+-} 0.04 eV and the gas-phase 5ATZ assumes mainly the 2H-form. The thermal decomposition of 5ATZ leads to the formation of N{sub 2}, HN{sub 3} and NH{sub 2}CN as the primary products, and HCN from the decomposition of a intermediate CH{sub 3}N{sub 3} compound. The reaction barriers for the formation of HN{sub 3} and N{sub 2} from 2H-5ATZ are predicted to be {approx}228 and {approx}150 kJ/mol, at the G2(MP2) level, respectively. The formation of HCN and HNNH from the thermal decomposition of a CH{sub 3}N{sub 3} carbene intermediate is also investigated.

  19. Density-density functionals and effective potentials in many-body electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, Fernando A.; Kent, Paul R.

    2008-01-01

    We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We focus on diffusion quantum Monte Carlo applications that require trial wave functions with optimal Fermion nodes. The theory is extensible and can be used to understand current practices in several electronic structure methods within a generalized density functional framework. The theory justifies and stimulates the search of optimal empirical density functionals and effective potentials for accurate calculations of the properties of real materials, but also cautions on the limits of their applicability. The concepts are tested and validated with a near-analytic model.

  20. Analysis of the valence electronic structures and calculation of the physical properties of Fe,Co,and Ni

    Institute of Scientific and Technical Information of China (English)

    2009-01-01

    The valence electronic structures of Fe, Co and Ni have been investigated with Empirical Electron Theory of Solids and Molecules. The magnetic moments, Curie temperature, cohesive energy and melting point have been calculated according to the valence electronic structure. These calculations fit the experimental data very well. Based on the calculations, the magnetic moments are proportional to the number of 3d magnetic electrons. Curie temperatures are related to the magnetic electrons and the bond lengths between magnetic atoms. Cohesive energies increase with the increase of the number of covalent electrons, and the decrease of the number of magnetic and dumb pair electrons. The melting point is mainly related to the number of covalent electron pairs distributed in the strongest bond. The contribution from the lattice electrons is very small, the dumb pair electrons weaken the melting point; however, the contribution to melting point of the magnetic electrons can be neglected. It reveals that the magnetic and thermal properties are closely related to the valence electronic structures, and the changes or transitions between the electrons obviously affect the physical properties.

  1. An approach to first principles electronic structure calculation by symbolic-numeric computation

    Directory of Open Access Journals (Sweden)

    Akihito Kikuchi

    2013-04-01

    Full Text Available There is a wide variety of electronic structure calculation cooperating with symbolic computation. The main purpose of the latter is to play an auxiliary role (but not without importance to the former. In the field of quantum physics [1-9], researchers sometimes have to handle complicated mathematical expressions, whose derivation seems almost beyond human power. Thus one resorts to the intensive use of computers, namely, symbolic computation [10-16]. Examples of this can be seen in various topics: atomic energy levels, molecular dynamics, molecular energy and spectra, collision and scattering, lattice spin models and so on [16]. How to obtain molecular integrals analytically or how to manipulate complex formulas in many body interactions, is one such problem. In the former, when one uses special atomic basis for a specific purpose, to express the integrals by the combination of already known analytic functions, may sometimes be very difficult. In the latter, one must rearrange a number of creation and annihilation operators in a suitable order and calculate the analytical expectation value. It is usual that a quantitative and massive computation follows a symbolic one; for the convenience of the numerical computation, it is necessary to reduce a complicated analytic expression into a tractable and computable form. This is the main motive for the introduction of the symbolic computation as a forerunner of the numerical one and their collaboration has won considerable successes. The present work should be classified as one such trial. Meanwhile, the use of symbolic computation in the present work is not limited to indirect and auxiliary part to the numerical computation. The present work can be applicable to a direct and quantitative estimation of the electronic structure, skipping conventional computational methods.

  2. Characterization of NiFe oxyhydroxide electrocatalysts by integrated electronic structure calculations and spectroelectrochemistry

    Energy Technology Data Exchange (ETDEWEB)

    Goldsmith, Zachary K.; Harshan, Aparna K.; Gerken, James B.; Vörös, Márton; Galli, Giulia; Stahl, Shannon S.; Hammes-Schiffer, Sharon

    2017-03-06

    NiFe oxyhydroxide materials are highly active electrocatalysts for the oxygen evolution reaction (OER), an important process for carbon-neutral energy storage. Recent spectroscopic and computational studies increasingly support iron as the site of catalytic activity but differ with respect to the relevant iron redox state. A combination of hybrid periodic density functional theory calculations and spectroelectrochemical experiments elucidate the electronic structure and redox thermodynamics of Ni-only and mixed NiFe oxyhydroxide thin-film electrocatalysts. The UV/visible light absorbance of the Ni-only catalyst depends on the applied potential as metal ions in the film are oxidized before the onset of OER activity. In contrast, absorbance changes are negligible in a 25% Fe-doped catalyst up to the onset of OER activity. First-principles calculations of proton-coupled redox potentials and magnetizations reveal that the Ni-only system features oxidation of Ni2+ to Ni3+, followed by oxidation to a mixed Ni3+/4+ state at a potential coincident with the onset of OER activity. Calculations on the 25% Fedoped system show the catalyst is redox inert before the onset of catalysis, which coincides with the formation of Fe4+ and mixed Ni oxidation states. The calculations indicate that introduction of Fe dopants changes the character of the conduction band minimum from Ni-oxide in the Ni-only to predominantly Fe-oxide in the NiFe electrocatalyst. These findings provide a unified experimental and theoretical description of the electrochemical and optical properties of Ni and NiFe oxyhydroxide electrocatalysts and serve as an important benchmark for computational characterization of mixedmetal oxidation states in heterogeneous catalysts.

  3. A brief comparison between grid based real space algorithms and spectrum algorithms for electronic structure calculations

    International Nuclear Information System (INIS)

    Wang, Lin-Wang

    2006-01-01

    Quantum mechanical ab initio calculation constitutes the biggest portion of the computer time in material science and chemical science simulations. As a computer center like NERSC, to better serve these communities, it will be very useful to have a prediction for the future trends of ab initio calculations in these areas. Such prediction can help us to decide what future computer architecture can be most useful for these communities, and what should be emphasized on in future supercomputer procurement. As the size of the computer and the size of the simulated physical systems increase, there is a renewed interest in using the real space grid method in electronic structure calculations. This is fueled by two factors. First, it is generally assumed that the real space grid method is more suitable for parallel computation for its limited communication requirement, compared with spectrum method where a global FFT is required. Second, as the size N of the calculated system increases together with the computer power, O(N) scaling approaches become more favorable than the traditional direct O(N 3 ) scaling methods. These O(N) methods are usually based on localized orbital in real space, which can be described more naturally by the real space basis. In this report, the author compares the real space methods versus the traditional plane wave (PW) spectrum methods, for their technical pros and cons, and the possible of future trends. For the real space method, the author focuses on the regular grid finite different (FD) method and the finite element (FE) method. These are the methods used mostly in material science simulation. As for chemical science, the predominant methods are still Gaussian basis method, and sometime the atomic orbital basis method. These two basis sets are localized in real space, and there is no indication that their roles in quantum chemical simulation will change anytime soon. The author focuses on the density functional theory (DFT), which is the

  4. Accelerating atomic orbital-based electronic structure calculation via pole expansion and selected inversion

    International Nuclear Information System (INIS)

    Lin, Lin; Yang, Chao; Chen, Mohan; He, Lixin

    2013-01-01

    We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn–Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating the charge density, the total energy, the Helmholtz free energy and the atomic forces (including both the Hellmann–Feynman force and the Pulay force) without using the eigenvalues and eigenvectors of the Kohn–Sham Hamiltonian. We also show how to update the chemical potential without using Kohn–Sham eigenvalues. The advantage of using PEXSI is that it has a computational complexity much lower than that associated with the matrix diagonalization procedure. We demonstrate the performance gain by comparing the timing of PEXSI with that of diagonalization on insulating and metallic nanotubes. For these quasi-1D systems, the complexity of PEXSI is linear with respect to the number of atoms. This linear scaling can be observed in our computational experiments when the number of atoms in a nanotube is larger than a few hundreds. Both the wall clock time and the memory requirement of PEXSI are modest. This even makes it possible to perform Kohn–Sham DFT calculations for 10 000-atom nanotubes with a sequential implementation of the selected inversion algorithm. We also perform an accurate geometry optimization calculation on a truncated (8, 0) boron nitride nanotube system containing 1024 atoms. Numerical results indicate that the use of PEXSI does not lead to loss of the accuracy required in a practical DFT calculation. (paper)

  5. The linearly scaling 3D fragment method for large scale electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhao Zhengji [National Energy Research Scientific Computing Center (NERSC) (United States); Meza, Juan; Shan Hongzhang; Strohmaier, Erich; Bailey, David; Wang Linwang [Computational Research Division, Lawrence Berkeley National Laboratory (United States); Lee, Byounghak, E-mail: ZZhao@lbl.go [Physics Department, Texas State University (United States)

    2009-07-01

    The linearly scaling three-dimensional fragment (LS3DF) method is an O(N) ab initio electronic structure method for large-scale nano material simulations. It is a divide-and-conquer approach with a novel patching scheme that effectively cancels out the artificial boundary effects, which exist in all divide-and-conquer schemes. This method has made ab initio simulations of thousand-atom nanosystems feasible in a couple of hours, while retaining essentially the same accuracy as the direct calculation methods. The LS3DF method won the 2008 ACM Gordon Bell Prize for algorithm innovation. Our code has reached 442 Tflop/s running on 147,456 processors on the Cray XT5 (Jaguar) at OLCF, and has been run on 163,840 processors on the Blue Gene/P (Intrepid) at ALCF, and has been applied to a system containing 36,000 atoms. In this paper, we will present the recent parallel performance results of this code, and will apply the method to asymmetric CdSe/CdS core/shell nanorods, which have potential applications in electronic devices and solar cells.

  6. Quantum mechanical electronic structure calculation reveals orientation dependence of hydrogen bond energy in proteins.

    Science.gov (United States)

    Mondal, Abhisek; Datta, Saumen

    2017-06-01

    Hydrogen bond plays a unique role in governing macromolecular interactions with exquisite specificity. These interactions govern the fundamental biological processes like protein folding, enzymatic catalysis, molecular recognition. Despite extensive research work, till date there is no proper report available about the hydrogen bond's energy surface with respect to its geometric parameters, directly derived from proteins. Herein, we have deciphered the potential energy landscape of hydrogen bond directly from the macromolecular coordinates obtained from Protein Data Bank using quantum mechanical electronic structure calculations. The findings unravel the hydrogen bonding energies of proteins in parametric space. These data can be used to understand the energies of such directional interactions involved in biological molecules. Quantitative characterization has also been performed using Shannon entropic calculations for atoms participating in hydrogen bond. Collectively, our results constitute an improved way of understanding hydrogen bond energies in case of proteins and complement the knowledge-based potential. Proteins 2017; 85:1046-1055. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  7. Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

    Science.gov (United States)

    Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Shkumat, P. N.; Myronchuk, G. L.; Khvyshchun, M.; Fedorchuk, A. O.; Parasyuk, O. V.; Khyzhun, O. Y.

    2015-04-01

    High-quality single crystal of cesium mercury tetraiodide, Cs2HgI4, has been synthesized by the vertical Bridgman-Stockbarger method and its crystal structure has been refined. In addition, electronic structure and optical properties of Cs2HgI4 have been studied. For the crystal under study, X-ray photoelectron core-level and valence-band spectra for pristine and Ar+-ion irradiated surfaces have been measured. The present X-ray photoelectron spectroscopy (XPS) results indicate that the Cs2HgI4 single crystal surface is very sensitive with respect to Ar+ ion-irradiation. In particular, Ar+ bombardment of the single crystal surface alters the elemental stoichiometry of the Cs2HgI4 surface. To elucidate peculiarities of the energy distribution of the electronic states within the valence-band and conduction-band regions of the Cs2HgI4 compound, we have performed first-principles band-structure calculations based on density functional theory (DFT) as incorporated in the WIEN2k package. Total and partial densities of states for Cs2HgI4 have been calculated. The DFT calculations reveal that the I p states make the major contributions in the upper portion of the valence band, while the Hg d, Cs p and I s states are the dominant contributors in its lower portion. Temperature dependence of the light absorption coefficient and specific electrical conductivity has been explored for Cs2HgI4 in the temperature range of 77-300 K. Main optical characteristics of the Cs2HgI4 compound have been elucidated by the first-principles calculations.

  8. New Equations for Calculating Principal and Fine-Structure Atomic Spectra for Single and Multi-Electron Atoms

    Energy Technology Data Exchange (ETDEWEB)

    Surdoval, Wayne A. [National Energy Technology Lab. (NETL), Pittsburgh, PA, (United States); Berry, David A. [National Energy Technology Lab. (NETL), Morgantown, WV (United States); Shultz, Travis R. [National Energy Technology Lab. (NETL), Morgantown, WV (United States)

    2018-03-09

    A set of equations are presented for calculating atomic principal spectral lines and fine-structure energy splits for single and multi-electron atoms. Calculated results are presented and compared to the National Institute of Science and Technology database demonstrating very good accuracy. The equations do not require fitted parameters. The only experimental parameter required is the Ionization energy for the electron of interest. The equations have comparable accuracy and broader applicability than the single electron Dirac equation. Three Appendices discuss the origin of the new equations and present calculated results. New insights into the special relativistic nature of the Dirac equation and its relationship to the new equations are presented.

  9. Theoretical study using electronic structure calculations of uranium and cerium dioxides containing defects and impurities

    International Nuclear Information System (INIS)

    Shi, Lei

    2016-01-01

    Uranium dioxide (UO_2) is the most widely used nuclear fuel in existing nuclear reactors around the world. While in service for energy supply, UO_2 is submitted to the neutron flux and undergoes nuclear fission chain reactions, which create large number of fission products and point defects. The study of the behavior of the fission products and point defects is important to understand the fuel properties under irradiation. We conduct electronic structure calculations based on the density functional theory (DFT) to model this radiation damage at the atomic scale. The DFT+U method is used to describe the strong correlation of the 4f electrons of cerium and 5f electrons of uranium in the materials studied (UO_2, CeO_2 and (U, Ce)O_2). (U, Ce)O_2 is studied because it is considered as a low radioactive model material of mixed actinide oxides such as the MOX fuel (U, Pu)O_2 used in light water reactors and fast neutron reactors. Cerium dioxide (CeO_2) is studied to provide reference data of (U, Ce)O_2. We perform a DFT+U study of point defects and gaseous fission products (Xe and Kr) in CeO_2 and compare our results to the existing ones of UO_2. We study the bulk properties as well as the behavior of defects for (U, Ce)O_2, and compare our results to the ones of (U, Pu)O_2. Furthermore, for the study of defects in UO_2, methodological improvements are explored considering the spin-orbit coupling effect and the finite-size effect of the simulation supercell. (author) [fr

  10. Electronic structure of O-doped SiGe calculated by DFT + U method

    Science.gov (United States)

    Zhao, Zong-Yan; Yang, Wen; Yang, Pei-Zhi

    2016-12-01

    To more in depth understand the doping effects of oxygen on SiGe alloys, both the micro-structure and properties of O-doped SiGe (including: bulk, (001) surface, and (110) surface) are calculated by DFT + U method in the present work. The calculated results are as follows. (i) The (110) surface is the main exposing surface of SiGe, in which O impurity prefers to occupy the surface vacancy sites. (ii) For O interstitial doping on SiGe (110) surface, the existences of energy states caused by O doping in the band gap not only enhance the infrared light absorption, but also improve the behaviors of photo-generated carriers. (iii) The finding about decreased surface work function of O-doped SiGe (110) surface can confirm previous experimental observations. (iv) In all cases, O doing mainly induces the electronic structures near the band gap to vary, but is not directly involved in these variations. Therefore, these findings in the present work not only can provide further explanation and analysis for the corresponding underlying mechanism for some of the experimental findings reported in the literature, but also conduce to the development of μc-SiGe-based solar cells in the future. Project supported by the Natural Science Foundation of Yunnan Province, China (Grant No. 2015FB123), the 18th Yunnan Province Young Academic and Technical Leaders Reserve Talent Project, China (Grant No. 2015HB015), and the National Natural Science Foundation of China (Grant No. U1037604).

  11. PetaScale calculations of the electronic structures of nanostructures with hundreds of thousands of processors

    International Nuclear Information System (INIS)

    Wang, Lin-Wang; Zhao, Zhengji; Meza, Juan

    2006-01-01

    Density functional theory (DFT) is the most widely used ab initio method in material simulations. It accounts for 75% of the NERSC allocation time in the material science category. The DFT can be used to calculate the electronic structure, the charge density, the total energy and the atomic forces of a material system. With the advance of the HPC power and new algorithms, DFT can now be used to study thousand atom systems in some limited ways (e.g, a single selfconsistent calculation without atomic relaxation). But there are many problems which either requires much larger systems (e.g, >100,000 atoms), or many total energy calculation steps (e.g. for molecular dynamics or atomic relaxations). Examples include: grain boundary, dislocation energies and atomic structures, impurity transport and clustering in semiconductors, nanostructure growth, electronic structures of nanostructures and their internal electric fields. Due to the O(N 3 ) scaling of the conventional DFT algorithms (as implemented in codes like Qbox, Paratec, Petots), these problems are beyond the reach even for petascale computers. As the proposed petascale computers might have millions of processors, new computational paradigms and algorithms are needed to solve the above large scale problems. In particular, O(N) scaling algorithms with parallelization capability up to millions of processors are needed. For a large material science problem, a natural approach to achieve this goal is by divide-and-conquer method: to spatially divide the system into many small pieces, and solve each piece by a small local group of processors. This solves the O(N) scaling and the parallelization problem at the same time. However, the challenge of this approach is for how to divide the system into small pieces and how to patch them up without the trace of the spatial division. Here, we present a linear scaling 3 dimensional fragment (LS3DF) method which uses a novel division-patching scheme that cancels out the

  12. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    International Nuclear Information System (INIS)

    Lin Lin; Chao Yang; Jiangfeng Lu; Lexing Ying; Weinan, E.

    2009-01-01

    We present an efficient parallel algorithm and its implementation for computing the diagonal of H -1 where H is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of H through a recently developed pole-expansion technique LinLuYingE2009. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems HohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of (H-z i I) -1 for a small number of poles z i is much faster, especially when the quantum dot contains many electrons.

  13. A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lin, Lin; Yang, Chao; Lu, Jiangfeng; Ying, Lexing; E, Weinan

    2009-09-25

    We present an efficient parallel algorithm and its implementation for computing the diagonal of $H^-1$ where $H$ is a 2D Kohn-Sham Hamiltonian discretized on a rectangular domain using a standard second order finite difference scheme. This type of calculation can be used to obtain an accurate approximation to the diagonal of a Fermi-Dirac function of $H$ through a recently developed pole-expansion technique \\cite{LinLuYingE2009}. The diagonal elements are needed in electronic structure calculations for quantum mechanical systems \\citeHohenbergKohn1964, KohnSham 1965,DreizlerGross1990. We show how elimination tree is used to organize the parallel computation and how synchronization overhead is reduced by passing data level by level along this tree using the technique of local buffers and relative indices. We analyze the performance of our implementation by examining its load balance and communication overhead. We show that our implementation exhibits an excellent weak scaling on a large-scale high performance distributed parallel machine. When compared with standard approach for evaluating the diagonal a Fermi-Dirac function of a Kohn-Sham Hamiltonian associated a 2D electron quantum dot, the new pole-expansion technique that uses our algorithm to compute the diagonal of $(H-z_i I)^-1$ for a small number of poles $z_i$ is much faster, especially when the quantum dot contains many electrons.

  14. Structural and electronic phase transitions of ThS2 from first-principles calculations

    International Nuclear Information System (INIS)

    Guo, Yongliang; Wang, Changying; Qiu, Wujie; Ke, Xuezhi

    2016-01-01

    Performed a systematic study using first-principles methods of the pressure-induced structural and electronic phase transitions in ThS_2, which may play an important role in the next generation nuclear energy fuel technology.

  15. Monte Carlo Simulations of Electron Energy-Loss Spectra with the Addition of Fine Structure from Density Functional Theory Calculations.

    Science.gov (United States)

    Attarian Shandiz, Mohammad; Guinel, Maxime J-F; Ahmadi, Majid; Gauvin, Raynald

    2016-02-01

    A new approach is presented to introduce the fine structure of core-loss excitations into the electron energy-loss spectra of ionization edges by Monte Carlo simulations based on an optical oscillator model. The optical oscillator strength is refined using the calculated electron energy-loss near-edge structure by density functional theory calculations. This approach can predict the effects of multiple scattering and thickness on the fine structure of ionization edges. In addition, effects of the fitting range for background removal and the integration range under the ionization edge on signal-to-noise ratio are investigated.

  16. Application of Electron Structure Calculations to the Migration of Oxygen through a Perovskite Membrane

    Science.gov (United States)

    Wood, Douglas A.

    The focus of this thesis is the application of electron structure calculations, particularly density functional theory, to the analysis of the process by which oxygen is able to migrate through a perovskite crystal. This property creates the possibility of using perovskite membranes to separate oxygen from air. This could be applied to the generation of syngas directly from natural gas without the need for a separate air separation unit. A perovskite has the nominal formula ABO3 where A is a rare earth type cation and B is a transition type cation. The structure consists of the B cations arranged in a cube with the A cation in the center. The oxygen ions are located at the midpoint of each B-B cube edge and form an octahedron centered on each B cation. Any real perovskite crystal will contain a certain fraction of vacancies at the oxygen sites. Oxygen migrates through the crystal by jumping from a neighboring site to the vacancy. The permeability of the crystal is thus a function of the concentration of vacancies and the activation energy of the jump from a neighboring site to the vacancy. These properties can be modified by adding dopants for the A and B cations. The literature contains a substantial amount of experimental work on the effect of such dopants. The overall migration process can be divided into components (i) the concentration of oxygen vacancies, (ii) the activation energy for a neighboring on-site oxygen atom to jump to the vacant site, (iii) the concentration of surface vacancies, and (iv) the processes by which oxygen ions transfer back and forth between the perovskite surface and the contiguous vapor space. Using SrTiO3 and LaCoO3 as model compounds, DFT calculations have been used to (i) calculate various properties of the perovskite crystal, (ii) estimate the activation energy of a jump between an occupied oxygen site and an adjacent vacant oxygen site, (iii) predict the effects of various dopants at the A and B site and (iv) analyze the

  17. R-matrix calculations for electron-impact excitation of C(+), N(2+), and O(3+) including fine structure

    Science.gov (United States)

    Luo, D.; Pradhan, A. K.

    1990-01-01

    The new R-matrix package for comprehensive close-coupling calculations for electron scattering with the first three ions in the boron isoelectronic sequence, the astrophysically significant C(+), N(2+), and O(3+), is presented. The collision strengths are calculated in the LS coupling approximation, as well as in pair-coupling scheme, for the transitions among the fine-structure sublevels. Calculations are carried out at a large number of energies in order to study the detailed effects of autoionizing resonances.

  18. Ab initio calculation of the electronic structure and spectroscopic properties of spinel γ-Sn3N4

    International Nuclear Information System (INIS)

    Ching, W. Y.; Rulis, Paul

    2006-01-01

    The electronic structure and physical properties of γ-Sn 3 N 4 in the spinel structure are investigated by first-principles calculations. The calculated band structure, electronic bonding, and optical properties are compared with two well-studied spinel nitrides γ-Si 3 N 4 and γ-Ge 3 N 4 . γ-Sn 3 N 4 is a semiconductor with a direct band gap of 1.40 eV and an attractive small electron effective mass of 0.17. Its optical properties are different from that of γ-Si 3 N 4 and γ-Ge 3 N 4 because of the difference in the conduction band minimum. The Sn K, Sn L 3 , Sn M 5 , and N K edges of the x-ray-absorption near-edge structure spectra in γ-Sn 3 N 4 are calculated using a supercell approach and are found to be rich in structures. These spectra are discussed in the context of the electronic structure of the unoccupied conduction band in the presence of the electron core-hole interaction. These calculated spectra can be used for the characterization of this novel compound

  19. Dirac-Fock atomic electronic structure calculations using different nuclear charge distributions

    NARCIS (Netherlands)

    Visscher, L; Dyall, KG

    1997-01-01

    Numerical Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian for the first 109 elements of the periodic table are presented. The results give the total electronic energy, as a function of the nuclear model that is used, for four different models of the nuclear charge distribution. The

  20. Large scale electronic structure calculations in the study of the condensed phase

    NARCIS (Netherlands)

    van Dam, H.J.J.; Guest, M.F.; Sherwood, P.; Thomas, J.M.H.; van Lenthe, J.H.; van Lingen, J.N.J.; Bailey, C.L.; Bush, I.J.

    2006-01-01

    We consider the role that large-scale electronic structure computations can now play in the modelling of the condensed phase. To structure our analysis, we consider four distict ways in which today's scientific targets can be re-scoped to take advantage of advances in computing resources: 1. time to

  1. Configurational forces in electronic structure calculations using Kohn-Sham density functional theory

    Science.gov (United States)

    Motamarri, Phani; Gavini, Vikram

    2018-04-01

    We derive the expressions for configurational forces in Kohn-Sham density functional theory, which correspond to the generalized variational force computed as the derivative of the Kohn-Sham energy functional with respect to the position of a material point x . These configurational forces that result from the inner variations of the Kohn-Sham energy functional provide a unified framework to compute atomic forces as well as stress tensor for geometry optimization. Importantly, owing to the variational nature of the formulation, these configurational forces inherently account for the Pulay corrections. The formulation presented in this work treats both pseudopotential and all-electron calculations in a single framework, and employs a local variational real-space formulation of Kohn-Sham density functional theory (DFT) expressed in terms of the nonorthogonal wave functions that is amenable to reduced-order scaling techniques. We demonstrate the accuracy and performance of the proposed configurational force approach on benchmark all-electron and pseudopotential calculations conducted using higher-order finite-element discretization. To this end, we examine the rates of convergence of the finite-element discretization in the computed forces and stresses for various materials systems, and, further, verify the accuracy from finite differencing the energy. Wherever applicable, we also compare the forces and stresses with those obtained from Kohn-Sham DFT calculations employing plane-wave basis (pseudopotential calculations) and Gaussian basis (all-electron calculations). Finally, we verify the accuracy of the forces on large materials systems involving a metallic aluminum nanocluster containing 666 atoms and an alkane chain containing 902 atoms, where the Kohn-Sham electronic ground state is computed using a reduced-order scaling subspace projection technique [P. Motamarri and V. Gavini, Phys. Rev. B 90, 115127 (2014), 10.1103/PhysRevB.90.115127].

  2. Development of the simulation package 'ELSES' for extra-large-scale electronic structure calculation

    Energy Technology Data Exchange (ETDEWEB)

    Hoshi, T [Department of Applied Mathematics and Physics, Tottori University, Tottori 680-8550 (Japan); Fujiwara, T [Core Research for Evolutional Science and Technology, Japan Science and Technology Agency (CREST-JST) (Japan)

    2009-02-11

    An early-stage version of the simulation package 'ELSES' (extra-large-scale electronic structure calculation) is developed for simulating the electronic structure and dynamics of large systems, particularly nanometer-scale and ten-nanometer-scale systems (see www.elses.jp). Input and output files are written in the extensible markup language (XML) style for general users. Related pre-/post-simulation tools are also available. A practical workflow and an example are described. A test calculation for the GaAs bulk system is shown, to demonstrate that the present code can handle systems with more than one atom species. Several future aspects are also discussed.

  3. Ab initio electronic band structure calculation of InP in the wurtzite phase

    Science.gov (United States)

    Dacal, Luis C. O.; Cantarero, Andrés

    2011-05-01

    We present ab initio calculations of the InP band structure in the wurtzite phase and compare it with that of the zincblende phase. In both calculations, we use the full potential linearized augmented plane wave method as implemented in the WIEN2k code and the modified Becke-Johnson exchange potential, which provides an improved value of the bandgap. The structural optimization of the wurtizte InP gives a=0.4150 nm, c=0.6912 nm, and an internal parameter u=0.371, showing the existence of a spontaneous polarization along the growth axis. As compared to the ideal wurtzite structure (that with the lattice parameter derived from the zincblende structure calculations), the actual wurtzite structure is compressed (-1.3%) in plane and expanded (0.7%) along the c-direction. The value of the calculated band gaps agrees well with recent optical experiments. The calculations are also consistent with the optical transitions found using polarized light.

  4. Valence electronic structure of the indene molecule: Experiment vs. GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Umari, P.; Stenuit, G. [CNR-IOM DEMOCRITOS Theory Elettra Group, Basovizza, Trieste (Italy); Castellarin-Cudia, C.; Feyer, V.; Di Santo, G.; Goldoni, A. [Sincrotrone Trieste S.C.p.A., Basovizza, Trieste (Italy); Borghetti, P.; Sangaletti, L. [Dipartimento di Matematica e Fisica, Universita Cattolica del Sacro Cuore, Brescia (Italy)

    2011-04-15

    We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the photoemission spectrum the calculated molecular orbitals. (Copyright copyright 2011 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)

  5. Molecular Structure and Electronic Properties of Porphyrin-Thiophene-Perylene Using Quantum Chemical Calculation

    Directory of Open Access Journals (Sweden)

    Tatiya Chokbunpiam

    2010-01-01

    Full Text Available This study aimed to design a new series of compounds consisting of a porphyrin macrocycle linked to a perylene unit via a thiophenic bridge. The structural and electronic properties of the molecules, and the effects of mono- and di-substituents R on C3 and R′ on C4 of the thiophene ring were investigated using a quantum calculation approach. The results from the method validation revealed that using the density functional theory approach at B3LYP/6–31G(d data set was the optimal one, considering the accuracy attained and maintaining the computer time required within tractable limits. The results from the B3LYP/6–31G(d approach indicated that significant changes of the torsion angle between the molecular planes of the porphyrin and perylene rings, compared to that of the unsubstituted derivatives, were found in the di-substituted systems bearing R = R′ = −OCH3 and −NH2, and in a mono-substituted system having R = −H and R′=−NH2. The symmetric di-substitution does not provide a significantly lower HOMO-LUMO energy gap (ΔEg. Noticeable decreases in ΔEg were found only with the substitution patterns of: R, R′ = −OCH3, −H; −OH, −H; −N(CH32, −H; −H, −NH2. UV-visible spectra of all derivatives exhibited characteristic absorption maxima of the free bases of porphyrin and perylene.

  6. CYANOMETHANIMINE ISOMERS IN COLD INTERSTELLAR CLOUDS: INSIGHTS FROM ELECTRONIC STRUCTURE AND KINETIC CALCULATIONS

    Energy Technology Data Exchange (ETDEWEB)

    Vazart, Fanny; Latouche, Camille; Skouteris, Dimitrios; Barone, Vincenzo [Scuola Normale Superiore, Piazza dei Cavalieri 7, I-56125 Pisa (Italy); Balucani, Nadia [Dipartimento di Chimica, Biologia e Biotecnologie, Universitá degli Studi di Perugia, Via Elce di Sotto 8, I-06123 Perugia (Italy)

    2015-09-10

    New insights into the formation of interstellar cyanomethanimine, a species of great relevance in prebiotic chemistry, are provided by electronic structure and kinetic calculations for the reaction CN + CH{sub 2} = NH. This reaction is a facile formation route of Z,E-C-cyanomethanimine, even under the extreme conditions of density and temperature typical of cold interstellar clouds. E-C-cyanomethanimine has been recently identified in Sgr B2(N) in the Green Bank Telescope (GBT) PRIMOS survey by P. Zaleski et al. and no efficient formation routes have been envisaged so far. The rate coefficient expression for the reaction channel leading to the observed isomer E-C-cyanomethanimine is 3.15 × 10-10 × (T/300){sup 0.152} × e{sup (−0.0948/T)}. According to the present study, the more stable Z-C-cyanomethanimine isomer is formed with a slightly larger yield (4.59 × 10{sup −10} × (T/300){sup 0.153} × e{sup (−0.0871/T)}. As the detection of E-isomer is favored due to its larger dipole moment, the missing detection of the Z-isomer can be due to the sensitivity limit of the GBT PRIMOS survey and the detection of the Z-isomer should be attempted with more sensitive instrumentation. The CN + CH{sub 2} = NH reaction can also play a role in the chemistry of the upper atmosphere of Titan where the cyanomethanimine products can contribute to the buildup of the observed nitrogen-rich organic aerosols that cover the moon.

  7. Design and performance characterization of electronic structure calculations on massively parallel supercomputers

    DEFF Research Database (Denmark)

    Romero, N. A.; Glinsvad, Christian; Larsen, Ask Hjorth

    2013-01-01

    Density function theory (DFT) is the most widely employed electronic structure method because of its favorable scaling with system size and accuracy for a broad range of molecular and condensed-phase systems. The advent of massively parallel supercomputers has enhanced the scientific community...

  8. Application of ab initio electronic structure calculations for prediction of phase equilibria in superaustenitic steels

    Czech Academy of Sciences Publication Activity Database

    Vřešťál, J.; Kroupa, Aleš; Šob, Mojmír

    2006-01-01

    Roč. 38, č. 11 (2006), s. 298-302 ISSN 0927-0256 R&D Projects: GA ČR(CZ) GA106/03/1354; GA AV ČR(CZ) IBS2041105 Institutional research plan: CEZ:AV0Z20410507 Keywords : electronic structure * Phase diagrams * Steel Subject RIV: BJ - Thermodynamics Impact factor: 1.104, year: 2006

  9. Electronic structure and physical properties of ScN in pressure: density-functional theory calculations

    International Nuclear Information System (INIS)

    Guan Pengfei; Wang Chongyu; Yu Tao

    2008-01-01

    Local density functional is investigated by using the full-potential linearized augmented plane wave (FP-LAPW) method for ScN in the hexagonal structure and the rocksalt structure and for hexagonal structures linking a layered hexagonal phase with wurtzite structure along a homogeneous strain transition path. It is found that the wurtzite ScN is unstable and the layered hexagonal phase, labelled as h o , in which atoms are approximately fivefold coordinated, is metastable, and the rocksalt ScN is stable. The electronic structure, the physical properties of the intermediate structures and the energy band structure along the transition are presented. It is found that the band gaps change from 4.0 to 1.0 eV continuously when c/a value varies from 1.68 to 1.26. It is noticeable that the study of ScN provides an opportunity to apply this kind of material (in wurtzite[h]-derived phase). (condensed matter: electronic structure, electrical, magnetic, and optical properties)

  10. Electronic structure and related properties of ferrocyanide ion calculated by the SCF Xα-scattered wave method

    International Nuclear Information System (INIS)

    Guenzburger, D.; Maffeo, B.; Siqueira, M.L. de

    1975-08-01

    The SCF-XαSW method is used to calculate the electronic structure of the ferrocyanide ion. Optical transitions and X-Ray photoelectron emission are obtained from the energy level scheme and compared with experimental results. The charge density in the Fe nucleus is also computed and the result is correlated with isomer shift measurements made on this and other Fe complexes for which theoretical calculations have been performed

  11. Adaptation of quantum chemistry software for the electronic structure calculations on GPU for solid-state systems

    International Nuclear Information System (INIS)

    Gusakov, V.E.; Bel'ko, V.I.; Dorozhkin, N.N.

    2015-01-01

    We report on adaptation of quantum chemistry software - Quantum Espresso and LASTO - for the electronic structure calculations for the complex solid-state systems on the GeForce series GPUs using the nVIDIA CUDA technology. Specifically, protective covering based on transition metal nitrides are considered. (authors)

  12. Quantum-chemical calculations and electron diffraction study of the equilibrium molecular structure of vitamin K3

    Science.gov (United States)

    Khaikin, L. S.; Tikhonov, D. S.; Grikina, O. E.; Rykov, A. N.; Stepanov, N. F.

    2014-05-01

    The equilibrium molecular structure of 2-methyl-1,4-naphthoquinone (vitamin K3) having C s symmetry is experimentally characterized for the first time by means of gas-phase electron diffraction using quantum-chemical calculations and data on the vibrational spectra of related compounds.

  13. Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

    DEFF Research Database (Denmark)

    Enkovaara, J.; Rostgaard, Carsten; Mortensen, Jens Jørgen

    2010-01-01

    Electronic structure calculations have become an indispensable tool in many areas of materials science and quantum chemistry. Even though the Kohn-Sham formulation of the density-functional theory (DFT) simplifies the many-body problem significantly, one is still confronted with several numerical...

  14. Advanced Electronic Structure Calculations For Nanoelectronics Using Finite Element Bases and Effective Mass Theory.

    Energy Technology Data Exchange (ETDEWEB)

    Gamble, John King [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Nielsen, Erik [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Baczewski, Andrew David [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Moussa, Jonathan Edward [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Gao, Xujiao [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Salinger, Andrew G. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Muller, Richard P. [Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

    2017-07-01

    This paper describes our work over the past few years to use tools from quantum chemistry to describe electronic structure of nanoelectronic devices. These devices, dubbed "artificial atoms", comprise a few electrons, con ned by semiconductor heterostructures, impurities, and patterned electrodes, and are of intense interest due to potential applications in quantum information processing, quantum sensing, and extreme-scale classical logic. We detail two approaches we have employed: nite-element and Gaussian basis sets, exploring the interesting complications that arise when techniques that were intended to apply to atomic systems are instead used for artificial, solid-state devices.

  15. DL_MG: A Parallel Multigrid Poisson and Poisson-Boltzmann Solver for Electronic Structure Calculations in Vacuum and Solution.

    Science.gov (United States)

    Womack, James C; Anton, Lucian; Dziedzic, Jacek; Hasnip, Phil J; Probert, Matt I J; Skylaris, Chris-Kriton

    2018-03-13

    The solution of the Poisson equation is a crucial step in electronic structure calculations, yielding the electrostatic potential-a key component of the quantum mechanical Hamiltonian. In recent decades, theoretical advances and increases in computer performance have made it possible to simulate the electronic structure of extended systems in complex environments. This requires the solution of more complicated variants of the Poisson equation, featuring nonhomogeneous dielectric permittivities, ionic concentrations with nonlinear dependencies, and diverse boundary conditions. The analytic solutions generally used to solve the Poisson equation in vacuum (or with homogeneous permittivity) are not applicable in these circumstances, and numerical methods must be used. In this work, we present DL_MG, a flexible, scalable, and accurate solver library, developed specifically to tackle the challenges of solving the Poisson equation in modern large-scale electronic structure calculations on parallel computers. Our solver is based on the multigrid approach and uses an iterative high-order defect correction method to improve the accuracy of solutions. Using two chemically relevant model systems, we tested the accuracy and computational performance of DL_MG when solving the generalized Poisson and Poisson-Boltzmann equations, demonstrating excellent agreement with analytic solutions and efficient scaling to ∼10 9 unknowns and 100s of CPU cores. We also applied DL_MG in actual large-scale electronic structure calculations, using the ONETEP linear-scaling electronic structure package to study a 2615 atom protein-ligand complex with routinely available computational resources. In these calculations, the overall execution time with DL_MG was not significantly greater than the time required for calculations using a conventional FFT-based solver.

  16. Calculated electronic structure of chromium surfaces and chromium monolayers on iron

    International Nuclear Information System (INIS)

    Victora, R.H.; Falicov, L.M.

    1985-01-01

    A self-consistent calculation of the magnetic and electronic properties of the chromium (100) and (110) surfaces and of a chromium monolayer on the (100) and (110) iron surfaces is presented. It is found that (i) the (100) chromium surface is ferromagnetic with a greatly enhanced spin polarization (3.00 electrons); (ii) a substantial enhancement of the spin imbalance exists several (>5) layers into the bulk; (iii) the (110) chromium surface is antiferromagnetic with a large (2.31) spin imbalance; (iv) the (100) chromium monolayer on ferromagnetic iron is ferromagnetic, with a huge spin imbalance (3.63), and aligned antiferromagnetically with respect to the bulk iron; (v) the (110) chromium monolayer on ferromagnetic iron is also ferromagnetic, with a spin imbalance of 2.25 and antiferromagnetically aligned to the iron. The spin imbalance of chromium on iron (100) is possibly the largest of any transition-metal system

  17. An h-adaptive finite element solver for the calculations of the electronic structures

    International Nuclear Information System (INIS)

    Bao Gang; Hu Guanghui; Liu Di

    2012-01-01

    In this paper, a framework of using h-adaptive finite element method for the Kohn–Sham equation on the tetrahedron mesh is presented. The Kohn–Sham equation is discretized by the finite element method, and the h-adaptive technique is adopted to optimize the accuracy and the efficiency of the algorithm. The locally optimal block preconditioned conjugate gradient method is employed for solving the generalized eigenvalue problem, and an algebraic multigrid preconditioner is used to accelerate the solver. A variety of numerical experiments demonstrate the effectiveness of our algorithm for both the all-electron and the pseudo-potential calculations.

  18. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix

    International Nuclear Information System (INIS)

    Franca, Fernando

    1995-01-01

    In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author)

  19. First-principles Electronic Structure Calculations for Scintillation Phosphor Nuclear Detector Materials

    Science.gov (United States)

    Canning, Andrew

    2013-03-01

    Inorganic scintillation phosphors (scintillators) are extensively employed as radiation detector materials in many fields of applied and fundamental research such as medical imaging, high energy physics, astrophysics, oil exploration and nuclear materials detection for homeland security and other applications. The ideal scintillator for gamma ray detection must have exceptional performance in terms of stopping power, luminosity, proportionality, speed, and cost. Recently, trivalent lanthanide dopants such as Ce and Eu have received greater attention for fast and bright scintillators as the optical 5d to 4f transition is relatively fast. However, crystal growth and production costs remain challenging for these new materials so there is still a need for new higher performing scintillators that meet the needs of the different application areas. First principles calculations can provide a useful insight into the chemical and electronic properties of such materials and hence can aid in the search for better new scintillators. In the past there has been little first-principles work done on scintillator materials in part because it means modeling f electrons in lanthanides as well as complex excited state and scattering processes. In this talk I will give an overview of the scintillation process and show how first-principles calculations can be applied to such systems to gain a better understanding of the physics involved. I will also present work on a high-throughput first principles approach to select new scintillator materials for fabrication as well as present more detailed calculations to study trapping process etc. that can limit their brightness. This work in collaboration with experimental groups has lead to the discovery of some new bright scintillators. Work supported by the U.S. Department of Homeland Security and carried out under U.S. Department of Energy Contract no. DE-AC02-05CH11231 at Lawrence Berkeley National Laboratory.

  20. Electronic structure of the misfit layer compound (SnS)(1.20)TiS2 : Band structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, CM; deGroot, RA; Wiegers, GA; Haas, C

    1996-01-01

    In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)(1.20)TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

  1. Electronic structure of the misfit layer compound (SnS)1.20TiS2 : band structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, C.M.; Groot, R.A. de; Wiegers, G.A.; Haas, C.

    1996-01-01

    In order to understand the electronic structure of the incommensurate misfit layer compound (SnS)1.20TiS2 we carried out an ab initio band structure calculation in the supercell approximation. The band structure is compared with that of the components 1T-TiS2 and hypothetical SnS with a similar

  2. The use of quadratic forms in the calculation of ground state electronic structures

    International Nuclear Information System (INIS)

    Keller, Jaime; Weinberger, Peter

    2006-01-01

    There are many examples in theoretical physics where a fundamental quantity can be considered a quadratic form ρ=Σ i ρ i =vertical bar Ψ vertical bar 2 and the corresponding linear form Ψ=Σ i ψ i is highly relevant for the physical problem under study. This, in particular, is the case of the density and the wave function in quantum mechanics. In the study of N-identical-fermion systems we have the additional feature that Ψ is a function of the 3N configuration space coordinates and ρ is defined in three-dimensional real space. For many-electron systems in the ground state the wave function and the Hamiltonian are to be expressed in terms of the configuration space (CS), a replica of real space for each electron. Here we present a geometric formulation of the CS, of the wave function, of the density, and of the Hamiltonian to compute the electronic structure of the system. Then, using the new geometric notation and the indistinguishability and equivalence of the electrons, we obtain an alternative computational method for the ground state of the system. We present the method and discuss its usefulness and relation to other approaches

  3. Phase stability, electronic structure and equation of state of cubic TcN from first-principles calculations

    International Nuclear Information System (INIS)

    Song, T.; Ma, Q.; Sun, X.W.; Liu, Z.J.; Fu, Z.J.; Wei, X.P.; Wang, T.; Tian, J.H.

    2016-01-01

    The phase transition, electronic band structure, and equation of state (EOS) of cubic TcN are investigated by first-principles pseudopotential method based on density-functional theory. The calculated enthalpies show that TcN has a transformation between zincblende and rocksalt phases and the pressure determined by the relative enthalpy is 32 GPa. The calculated band structure indicates the metallic feature and it might make cubic TcN a better candidate for hard materials. Particular attention is paid to the predictions of volume, bulk modulus and its pressure derivative which play a central role in the formulation of approximate EOSs using the quasi-harmonic Debye model. - Highlights: • The phase transition pressure and electronic band structure for cubic TcN are determined. • Particular attention is paid to investigate the equation of state parameters for cubic TcN. • The thermodynamic properties up to 80 GPa and 3000 K are successfully predicted.

  4. Real-space local polynomial basis for solid-state electronic-structure calculations: A finite-element approach

    International Nuclear Information System (INIS)

    Pask, J.E.; Klein, B.M.; Fong, C.Y.; Sterne, P.A.

    1999-01-01

    We present an approach to solid-state electronic-structure calculations based on the finite-element method. In this method, the basis functions are strictly local, piecewise polynomials. Because the basis is composed of polynomials, the method is completely general and its convergence can be controlled systematically. Because the basis functions are strictly local in real space, the method allows for variable resolution in real space; produces sparse, structured matrices, enabling the effective use of iterative solution methods; and is well suited to parallel implementation. The method thus combines the significant advantages of both real-space-grid and basis-oriented approaches and so promises to be particularly well suited for large, accurate ab initio calculations. We develop the theory of our approach in detail, discuss advantages and disadvantages, and report initial results, including electronic band structures and details of the convergence of the method. copyright 1999 The American Physical Society

  5. ELECTRONIC-STRUCTURE OF THE MISFIT-LAYER COMPOUND (SNS)(1.17)NBS2 DEDUCED FROM BAND-STRUCTURE CALCULATIONS AND PHOTOELECTRON-SPECTRA

    NARCIS (Netherlands)

    FANG, CM; ETTEMA, ARHF; HAAS, C; WIEGERS, GA; VANLEUKEN, H; DEGROOT, RA

    1995-01-01

    In order to understand the electronic structure of the misfit-layer compound (SnS)(1.17)NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)(1.20)NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

  6. Electronic structure of the misfit-layer compound (SnS)1.17NbS2 deduced from band-structure calculations and photoelectron spectra

    NARCIS (Netherlands)

    Fang, C.M.; Ettema, A.R.H.F.; Haas, C.; Wiegers, G.A.; Leuken, H. van; Groot, R.A. de

    1995-01-01

    In order to understand the electronic structure of the misfit-layer compound (SnS)1.17NbS2 we carried out an ab initio band-structure calculation of the closely related commensurate compound (SnS)1.20NbS2. The band structure is compared with calculations for NbS2 and for hypothetical SnS with

  7. First-principle calculations on the structural and electronic properties of hard C{sub 11}N{sub 4}

    Energy Technology Data Exchange (ETDEWEB)

    Li, Dongxu, E-mail: lidongxu@hqu.edu.cn [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Shi, Jiancheng; Lai, Mengling; Li, Rongkai [College of Materials Science and Engineering, Huaqiao University, Xiamen 361021 (China); Yu, Dongli [State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004 (China)

    2014-09-15

    A graphite-like C{sub 11}N{sub 4} model was built by stacking graphene and a C{sub 3}N{sub 4} triazine layer and simulated by first principle calculations, which transfers to a diamond-like structure under high pressure. The structural, mechanical, and electronic properties of both materials were calculated. The elastic constants of both materials satisfy the Born-criterion. Furthermore, no imaginary frequencies were observed in phonon calculations. The diamond-like C{sub 11}N{sub 4} is semiconducting and consists of polyhedral and hollow C–N cages. The Vickers hardness of diamond-like C{sub 11}N{sub 4} was calculated to be 58 GPa. The phase transformation from graphite-like to diamond-like C{sub 11}N{sub 4} is proposed to occur at approximately 27.2 GPa based on the pressure-dependent enthalpy.

  8. Relativistic band-structure calculations for electronic properties of actinide dioxides

    International Nuclear Information System (INIS)

    Maehira, Takahiro; Hotta, Takashi

    2007-01-01

    Energy band structures of actinide dioxides AnO 2 (An=Th, U, Np, and Pu) are investigated by a relativistic linear augmented-plane-wave method with the exchange-correlation potential in a local density approximation (LDA). It is found in common that the energy bands in the vicinity of the Fermi level are mainly due to the hybridization between actinide 5f and oxygen 2p electrons. By focusing on the crystalline electric field states, we point out the problem in the application of the LDA to AnO 2

  9. Electronic structures and magnetism for carbon doped CdSe: Modified Becke–Johnson density functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Fan, S.W., E-mail: fansw1129@126.com; Song, T.; Huang, X.N.; Yang, L.; Ding, L.J.; Pan, L.Q.

    2016-09-15

    Utilizing the full potential linearized augment plane wave method, the electronic structures and magnetism for carbon doped CdSe are investigated. Calculations show carbon substituting selenium could induce CdSe to be a diluted magnetic semiconductor. Single carbon dopant could induce 2.00 μ{sub B} magnetic moment. Electronic structures show the long-range ferromagnetic coupling mainly originates from the p–d exchange-like p–p coupling interaction. Positive chemical pair interactions indicate carbon dopants would form homogeneous distribution in CdSe host. The formation energy implies the non-equilibrium fabricated technology is necessary during the samples fabricated. - Highlights: • The C{sub Se} defects could induce the CdSe to be typical diluted magnetic semiconductor. • Electronic structures show ferromagnetism come from p-d exchange-like p-p coupling. • Chemical pair interactions indicate C{sub Se} prefer homogenous distribution in CdSe host.

  10. Electronic structures of N- and C-doped NiO from first-principles calculations

    International Nuclear Information System (INIS)

    Long, Run; English, Niall J.; Mooney, Damian A.

    2010-01-01

    The large intrinsic band gap of NiO has hindered severely its potential application under visible-light irradiation. In this Letter, we have performed first-principles calculations on the electronic properties of N- and C-doped NiO to ascertain if its band gap may be narrowed theoretically. It was found that impurity bands driven by N 2p or C 2p states appear in the band gap of NiO and that some of these locate at the conduction band minimum, which leads to a significant band gap narrowing. Our results show that N-doped NiO may serve as a potential photocatalyst relative to C-doped NiO, due to the presence of some recombination centres in C-doped NiO.

  11. Refined energetic ordering for sulphate-water (n = 3-6) clusters using high-level electronic structure calculations

    Science.gov (United States)

    Lambrecht, Daniel S.; McCaslin, Laura; Xantheas, Sotiris S.; Epifanovsky, Evgeny; Head-Gordon, Martin

    2012-10-01

    This work reports refinements of the energetic ordering of the known low-energy structures of sulphate-water clusters ? (n = 3-6) using high-level electronic structure methods. Coupled cluster singles and doubles with perturbative triples (CCSD(T)) is used in combination with an estimate of basis set effects up to the complete basis set limit using second-order Møller-Plesset theory. Harmonic zero-point energy (ZPE), included at the B3LYP/6-311 + + G(3df,3pd) level, was found to have a significant effect on the energetic ordering. In fact, we show that the energetic ordering is a result of a delicate balance between the electronic and vibrational energies. Limitations of the ZPE calculations, both due to electronic structure errors, and use of the harmonic approximation, probably constitute the largest remaining errors. Due to the often small energy differences between cluster isomers, and the significant role of ZPE, deuteration can alter the relative energies of low-lying structures, and, when it is applied in conjunction with calculated harmonic ZPEs, even alters the global minimum for n = 5. Experiments on deuterated clusters, as well as more sophisticated vibrational calculations, may therefore be quite interesting.

  12. First-principles real-space tight-binding LMTO calculation of electronic structures for atomic clusters

    International Nuclear Information System (INIS)

    Xie, Z.L.; Dy, K.S.; Wu, S.Y.

    1997-01-01

    A real-space scheme has been developed for a first-principles calculation of electronic structures and total energies of atomic clusters. The scheme is based on the combination of the tight-binding linear muffin-tin orbital (TBLMTO) method and the method of real-space Green close-quote s function. With this approach, the local electronic density of states can be conveniently determined from the real-space Green close-quote s function. Furthermore, the full electron density of a cluster can be directly calculated in real space. The scheme has been shown to be very efficient due to the incorporation of the method of real-space Green close-quote s function and Delley close-quote s method of evaluating multicenter integrals. copyright 1996 The American Physical Society

  13. Structure impact on the thermal and electronic properties of bismuth telluride by ab-initio and molecular dynamics calculations

    International Nuclear Information System (INIS)

    Termentzidis, K; Pokropivny, A; Xiong, S-Y; Chumakov, Y; Volz, S; Woda, M; Cortona, P

    2012-01-01

    We use molecular dynamics and ab-initio methods to predict the thermal and electronic properties of new materials with high figures of merit. The simulated systems are bulk bismuth tellurides with antisite and vacancy defects. Optimizations of the materials under investigation are performed by the SIESTA code for subsequent calculations of force constants, electronic properties, and Seebeck coefficients. The prediction of the thermal conductivity is made by Non-Equilibrium Molecular Dynamics (NEMD) using the LAMMPS code. The thermal conductivity of bulk bismuth telluride with different stoichiometry and with a number of substitution defects is calculated. We have found that the thermal conductivity can be decreased by 60% by introducing vacancy defects. The calculated thermal conductivities for the different structures are compared with the available experimental and theoretical results.

  14. Structural, elastic, electronic and dynamical properties of OsB and ReB: Density functional calculations

    Science.gov (United States)

    Li, Yanling; Zeng, Zhi; Lin, Haiqing

    2010-06-01

    The structural, elastic, electronic and dynamical properties of ReB and OsB are investigated by first-principles calculations based on density functional theory. It turns out that ReB and OsB are metallic ultra-incompressible solids with small elastic anisotropy and high hardness. The change of c/ a ratio in OsB indicates that there is a structural phase transition at about 31 GPa. Phonon spectra calculations show that both OsB and ReB are stable dynamically and there are abnormal phonon dispersions along special directions in Brillouin zone. OsB and ReB do not show superconductivity due to very weak electron-phonon interactions in them.

  15. Mn-doped Ga(As,P) and (Al,Ga)As ferromagnetic semiconductors: electronic structure calculations

    Czech Academy of Sciences Publication Activity Database

    Mašek, Jan; Kudrnovský, Josef; Máca, František; Sinova, J.; MacDonald, A. H.; Champion, R.P.; Gallagher, B. L.; Jungwirth, Tomáš

    2007-01-01

    Roč. 75, č. 4 (2007), 045202/1-045202/6 ISSN 1098-0121 R&D Projects: GA ČR GA202/05/0575; GA ČR GA202/04/0583 Institutional research plan: CEZ:AV0Z10100521; CEZ:AV0Z10100520 Keywords : ferromagnetic semiconductors * electronic structure calculations Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.172, year: 2007

  16. Quantum-mechanical calculations of the electronic structure of calcium and cadmium vanadate apatites

    International Nuclear Information System (INIS)

    Karbovskij, V.L.; Soroka, A.P.; Kasiyanenko, V.Kh.; Shpak, A.P.

    2011-01-01

    Electronic structures of compounds Me 10 (VO 4 ) 6 X 2 , where Me = Ca or Cd and X = F, Cl, OH are investigated using the full potential APW + lo method. The degrees of distortions of VO 4- tetrahedra with respect to the Td point group are analyzed using a relaxation of atomic positions. Apatites in the form of Ca 10 (VO 4 ) 6 X 2 , where X = F, Cl, OH, are established to decrease the band gap by 0.5-1.0 eV under the isomorphic substitution of calcium for cadmium. Apatites Ca 10 (VO 4 ) 6 X 2 , where X = F, Cl, OH are proven to decrease the degree of covalency of the oxygen-halogen bond under the isomorphic substitution of calcium for cadmium.

  17. GPAW - massively parallel electronic structure calculations with Python-based software

    DEFF Research Database (Denmark)

    Enkovaara, Jussi; Romero, Nichols A.; Shende, Sameer

    2011-01-01

    of the productivity enhancing features together with a good numerical performance. We have used this approach in implementing an electronic structure simulation software GPAW using the combination of Python and C programming languages. While the chosen approach works well in standard workstations and Unix...... popular choice. While dynamic, interpreted languages, such as Python, can increase the effciency of programmer, they cannot compete directly with the raw performance of compiled languages. However, by using an interpreted language together with a compiled language, it is possible to have most...... environments, massively parallel supercomputing systems can present some challenges in porting, debugging and profiling the software. In this paper we describe some details of the implementation and discuss the advantages and challenges of the combined Python/C approach. We show that despite the challenges...

  18. Term structure of 4d-electron configurations and calculated spectrum in Sn-isonuclear sequence

    International Nuclear Information System (INIS)

    Al-Rabban, Moza M.

    2006-01-01

    Theoretical calculations of term structure are carried out for the ground configurations 4d w , of atomic ions in the Sn isonuclear sequence. Atomic computations are performed to give a detailed account of the transitions in Sn +6 to Sn +13 ions. The spectrum is calculated for the most important excited configurations 4p 5 4d n+1 , 4d n-1 4f 1 , and 4d n-1 5p 1 with respect to the ground configuration 4d n , with n=8-1, respectively. The importance of 4p-4d, 4d-4f, and 4d-5p transitions is stressed, as well as the need for the configuration-interaction CI treatment of the Δn=0 transitions. In the region of importance for extreme ultraviolet (EUV) lithography around 13.4nm, the strongest lines were expected to be 4d n -4p 5 4d n+1 and 4d n -4d n-1 4f 1

  19. Electronic Structure of Hydrogenated and Surface-Modified GaAs Nanocrystals: Ab Initio Calculations

    Directory of Open Access Journals (Sweden)

    Hamsa Naji Nasir

    2012-01-01

    Full Text Available Two methods are used to simulate electronic structure of gallium arsenide nanocrystals. The cluster full geometrical optimization procedure which is suitable for small nanocrystals and large unit cell that simulates specific parts of larger nanocrystals preferably core part as in the present work. Because of symmetry consideration, large unit cells can reach sizes that are beyond the capabilities of first method. The two methods use ab initio Hartree-Fock and density functional theory, respectively. The results show that both energy gap and lattice constant decrease in their value as the nanocrystals grow in size. The inclusion of surface part in the first method makes valence band width wider than in large unit cell method that simulates the core part only. This is attributed to the broken symmetry and surface passivating atoms that split surface degenerate states and adds new levels inside and around the valence band. Bond length and tetrahedral angle result from full geometrical optimization indicate good convergence to the ideal zincblende structure at the centre of hydrogenated nanocrystal. This convergence supports large unit cell methodology. Existence of oxygen atoms at nanocrystal surface melts down density of states and reduces energy gap.

  20. Structural and electronic properties of wurtzite Bx Al1-x N from first-principles calculations

    KAUST Repository

    Zhang, Muwei; Li, Xiaohang

    2017-01-01

    The structural and electronic properties of wurtzite BAlN (0≤x≤1) are studied using density functional theory. The change of lattice parameters with increased B composition shows small bowing parameters and thus slightly nonlinearity. The bandgap exhibits strong dependence on the B composition, where transition from direct to indirect bandgap occurs at a relatively low B composition (x∼0.12) is observed, above which the bandgap of BAlN maintained indirect, thus desirable for low-absorption optical structures. The Γ-A and Γ-K indirect bandgaps are dominant at lower and higher B compositions, respectively. Density of states (DOS) of the valence band is susceptible to the B incorporation. Strong hybridization of Al, B, and N in p-states leads to high DOS near the valence band maximum. The hybridization of Al and B in s-states at lower B compositions and p-states of B at higher B compositions give rise to high DOS near lower end of the upper valence band. Charge density analysis reveals the B-N chemical bond is more covalent than the Al-N bond. This will lead to more covalent crystal with increasing B composition. Dramatic change of the heavy hole effective mass is found due to significant curvature increase of the band by minor B incorporation.

  1. Structural and electronic properties of wurtzite Bx Al1-x N from first-principles calculations

    KAUST Repository

    Zhang, Muwei

    2017-06-14

    The structural and electronic properties of wurtzite BAlN (0≤x≤1) are studied using density functional theory. The change of lattice parameters with increased B composition shows small bowing parameters and thus slightly nonlinearity. The bandgap exhibits strong dependence on the B composition, where transition from direct to indirect bandgap occurs at a relatively low B composition (x∼0.12) is observed, above which the bandgap of BAlN maintained indirect, thus desirable for low-absorption optical structures. The Γ-A and Γ-K indirect bandgaps are dominant at lower and higher B compositions, respectively. Density of states (DOS) of the valence band is susceptible to the B incorporation. Strong hybridization of Al, B, and N in p-states leads to high DOS near the valence band maximum. The hybridization of Al and B in s-states at lower B compositions and p-states of B at higher B compositions give rise to high DOS near lower end of the upper valence band. Charge density analysis reveals the B-N chemical bond is more covalent than the Al-N bond. This will lead to more covalent crystal with increasing B composition. Dramatic change of the heavy hole effective mass is found due to significant curvature increase of the band by minor B incorporation.

  2. THE USE OF THE FINITE DIFFERENCE METHOD FOR CALCULATION OF ELECTRONIC STATES IN MIS-STRUCTURE WITH SINGLE DONOR 1

    Directory of Open Access Journals (Sweden)

    E. A. Levchuk

    2018-01-01

    Full Text Available Numerical modeling of electronic state evolution due to non-uniform external electric field in the structure metal-insulator-semiconductor with solitary donor center is carried out. Considering a nanometer disc-shaped gate as a source of the electric field, the problem for the Laplace equation in multilayered medium is solved numerically to determine the distribution of the gate potential. The energy spectrum of a bound electron is calculated from the problem for the stationary Schrödinger equation. Finite difference schemes are constructed to solve both the problems. Difference scheme for the Schrödinger equation takes into account cusp condition for the wave function at the donor location. To solve the problem for the Laplace equation, asymptotic boundary conditions for approximating the external field potential at large distances from the gate in different layers are suggested. These conditions allow to reduce the calculation domain for the electrostatic problem essentially. The effect of the boundary conditions on the accuracy of calculating the potential and energies is investigated. Using the developed difference schemes, the dependences of the energy spectrum of the bound electron on the gate potential are calculated, and the values of critical potential at which the wave function of the electron is relocated are determined. It has been found on the basis of calculation results, that governing parameter for the description of electronic behavior is the potential difference between the donor and semiconductor surface. It has been shown that critical potential difference does not depend on dielectric thickness and permittivity.

  3. Density functional calculation of electronic surface structure and Fe adsorption on ZnO (0001) and (000 anti 1)

    Energy Technology Data Exchange (ETDEWEB)

    Pal, Sougata; Jasper-Toennies, Torben; Hack, Michael; Pehlke, Eckhard [Institut fuer Theoretische Physik und Astrophysik, Universitaet Kiel (Germany)

    2011-07-01

    The structure and electronic properties of the ZnO(0001) and ZnO(000 anti 1) surfaces as studied by density functional calculations are presented. The stability of the surface has already been investigated by various groups. The electronic surface band structure, however, in particular the existence of surface states and the differences between experimental band dispersion for both terminations, still appears to pose open problems. To address these issues, we compare Kohn Sham band structures and electrostatic potentials close to the surface for the relaxed (1 x 1)-surface, (2 x 2) vacancy reconstructions, and surfaces with pits. In particular the effect of the bending of the electrostatic potential at the surface on the eigenstates is quantified. Comparing the adsorption energies of Fe atoms for various adsorption sites on ZnO(000 anti 1), the fcc hollow position turned out to be energetically favorable. The oxidation state of the Fe atom is derived from the projected density of states.

  4. OsB 2 and RuB 2, ultra-incompressible, hard materials: First-principles electronic structure calculations

    Science.gov (United States)

    Chiodo, S.; Gotsis, H. J.; Russo, N.; Sicilia, E.

    2006-07-01

    Recently it has been reported that osmium diboride has an unusually large bulk modulus combined with high hardness, and consequently is a most interesting candidate as an ultra-incompressible and hard material. The electronic and structural properties of the transition metal diborides OsB 2 and RuB 2 have been calculated within the local density approximation (LDA). It is shown that the high hardness is the result of covalent bonding between transition metal d states and boron p states in the orthorhombic structure.

  5. First-principles calculation of the structure and electronic properties of Fe-substituted Bi2Ti2O7

    Science.gov (United States)

    Huang, Jin-Dou; Zhang, Zhenyi; Lin, Feng; Dong, Bin

    2017-12-01

    We performed first-principles calculations to investigate the formation energy, geometry structure, and electronic property of Fe-doped Bi2Ti2O7 systems with different Fe doping content. The calculated formation energies indicate that the substitutional configurations of Fe-doping Bi2Ti2O7 are easy to obtain under O-rich growth condition, but their thermodynamic stability decreases with the increase of Fe content. The calculated spin-resolved density of states and band structures indicate that the introduction of Fe into Bi2Ti2O7 brings high spin polarization. The spin-down impurity levels in Fe x Bi2-x Ti2O7 and spin-up impurity levels in Fe x Bi2Ti2-x O7 systems locate in the bottom of conduction band and narrow the band gap significantly, thus leading to the absorption of visible light. Interestingly, the impurity states in Fe x Bi2-x Ti2O7 are the efficient separation center of photogenerated electron and hole, and less affected by Fe doping content, in comparison, the levels of impurity band in Fe x Bi2Ti2-x O7 systems are largely effected by the Fe doping content, and high Fe doping content is the key factor to improve the separating rate of photogenerated electron and hole.

  6. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation.

    Science.gov (United States)

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu

    2017-07-01

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. Copyright © 2016 Elsevier B.V. All rights reserved.

  7. Electronic structure and metallization of cubic GdH{sub 3} under pressure: Ab initio many-body GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Kong, Bo, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [School of Physics and Electronic Sciences, Guizhou Education University, Guiyang 550018 (China); Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China); Zhang, Yachao, E-mail: kong79@yeah.net, E-mail: yachao.zhang@pku.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Science, Guizhou Education University, Guiyang 550018 (China)

    2016-07-07

    The electronic structures of the cubic GdH{sub 3} are extensively investigated using the ab initio many-body GW calculations treating the Gd 4f electrons either in the core (4f-core) or in the valence states (4f-val). Different degrees of quasiparticle (QP) self-consistent calculations with the different starting points are used to correct the failures of the GGA/GGA + U/HSE03 calculations. In the 4f-core case, GGA + G{sub 0}W{sub 0} calculations give a fundamental band gap of 1.72 eV, while GGA+ GW{sub 0} or GGA + GW calculations present a larger band gap. In the 4f-val case, the nonlocal exchange-correlation (xc) functional HSE03 can account much better for the strong localization of the 4f states than the semilocal or Hubbard U corrected xc functional in the Kohn–Sham equation. We show that the fundamental gap of the antiferromagnetic (AFM) or ferromagnetic (FM) GdH{sub 3} can be opened up by solving the QP equation with improved starting point of eigenvalues and wave functions given by HSE03. The HSE03 + G{sub 0}W{sub 0} calculations present a fundamental band gap of 2.73 eV in the AFM configuration, and the results of the corresponding GW{sub 0} and GW calculations are 2.89 and 3.03 eV, respectively. In general, for the cubic structure, the fundamental gap from G{sub 0}W{sub 0} calculations in the 4f-core case is the closest to the real result. By G{sub 0}W{sub 0} calculations in the 4f-core case, we find that H or Gd defects can strongly affect the band structure, especially the H defects. We explain the mechanism in terms of the possible electron correlation on the hydrogen site. Under compression, the insulator-to-metal transition in the cubic GdH{sub 3} occurs around 40 GPa, which might be a satisfied prediction.

  8. Electronic structure and magnetic properties of Pr-Co intermetallics: ab initio FP-LAPW calculations and correlation with experiments

    Science.gov (United States)

    Bakkari, Karim; Fersi, Riadh; Kebir Hlil, El; Bessais, Lotfi; Thabet Mliki, Najeh

    2018-03-01

    First-principle calculations combining density functional theory and the full-potential linearized augmented plane wave (FP-LAPW) method are performed to investigate the electronic and magnetic structure of Pr2Co7 in its two polymorphic forms, (2:7 H) and (2:7 R), for the first time. This type of calculation was also performed for PrCo5 and PrCo2 intermetallics. We have computed the valence density of states separately for spin-up and spin-down states in order to investigate the electronic band structure. This is governed by the strong contribution of the partial DOS of 3d-Co bands compared to the partial DOS of the 4f-Pr bands. Such a high ferromagnetic state is discussed in terms of the strong spin polarization observed in the total DOS. The magnetic moments carried by the Co and Pr atoms located in several sites for all compounds are computed. These results mainly indicate that cobalt atoms make a dominant contribution to the magnetic moments. The notable difference in the atomic moments of Pr and Co atoms between different structural slabs is explained in terms of the magnetic characteristics of the PrCo2 and PrCo5 compounds and the local chemical environments of the Pr and Co atoms in different structural slabs of Pr2Co7. From spin-polarized calculations we have simulated the 3d and 4f band population to estimate the local magnetic moments. These results are in accordance with the magnetic moments calculated using the FP-LAPW method. In addition, the exchange interactions J ij are calculated and used as input for M(T) simulations. Involving the data obtained from the electronic structure calculations, the appropriate Padé Table is applied to simulate the magnetization M(T) and to estimate the mean-field Curie temperature. We report a fairly good agreement between the ab initio calculation of magnetization and Curie temperature with the experimental data.

  9. Accuracy and Transferability of Ab Initio Electronic Band Structure Calculations for Doped BiFeO3

    Science.gov (United States)

    Gebhardt, Julian; Rappe, Andrew M.

    2017-11-01

    BiFeO3 is a multiferroic material and, therefore, highly interesting with respect to future oxide electronics. In order to realize such devices, pn junctions need to be fabricated, which are currently impeded by the lack of successful p-type doping in this material. In order to guide the numerous research efforts in this field, we recently finished a comprehensive computational study, investigating the influence of many dopants onto the electronic structure of BiFeO3. In order to allow for this large scale ab initio study, the computational setup had to be accurate and efficient. Here we discuss the details of this assessment, showing that standard density-functional theory (DFT) yields good structural properties. The obtained electronic structure, however, suffers from well-known shortcomings. By comparing the conventional DFT results for alkali and alkaline-earth metal doping with more accurate hybrid-DFT calculations, we show that, in this case, the problems of standard DFT go beyond a simple systematic error. Conventional DFT shows bad transferability and the more reliable hybrid-DFT has to be chosen for a qualitatively correct prediction of doping induced changes in the electronic structure of BiFeO3.

  10. Effect of the van der Waals interaction on the electron energy-loss near edge structure theoretical calculation

    Energy Technology Data Exchange (ETDEWEB)

    Katsukura, Hirotaka; Miyata, Tomohiro; Tomita, Kota; Mizoguchi, Teruyasu, E-mail: teru@iis.u-tokyo.ac.jp

    2017-07-15

    The effect of the van der Waals (vdW) interaction on the simulation of the electron energy-loss near edge structure (ELNES) by a first-principles band-structure calculation is reported. The effect of the vdW interaction is considered by the Tkatchenko-Scheffler scheme, and the change of the spectrum profile and the energy shift are discussed. We perform calculations on systems in the solid, liquid and gaseous states. The transition energy shifts to lower energy by approximately 0.1 eV in the condensed (solid and liquid) systems by introducing the vdW effect into the calculation, whereas the energy shift in the gaseous models is negligible owing to the long intermolecular distance. We reveal that the vdW interaction exhibits a larger effect on the excited state than the ground state owing to the presence of an excited electron in the unoccupied band. Moreover, the vdW effect is found to depend on the local electron density and the molecular coordination. In addition, this study suggests that the detection of the vdW interactions exhibited within materials is possible by a very stable and high resolution observation. - Highlights: • Effect of van der Waals (vdW) interaction in ELNES calculation is investigated. • The vdW interaction influences more to the excited state owing to the presence of excited electron. • The vdW interaction makes spectral shift to lower energy side by 0.1–0.01 eV. • The vdW interaction is negligible in gaseous materials due to long intermolecular distance.

  11. Electronic Structure Calculations of Hydrogen Storage in Lithium-Decorated Metal-Graphyne Framework.

    Science.gov (United States)

    Kumar, Sandeep; Dhilip Kumar, Thogluva Janardhanan

    2017-08-30

    Porous metal-graphyne framework (MGF) made up of graphyne linker decorated with lithium has been investigated for hydrogen storage. Applying density functional theory spin-polarized generalized gradient approximation with the Perdew-Burke-Ernzerhof functional containing Grimme's diffusion parameter with double numeric polarization basis set, the structural stability, and physicochemical properties have been analyzed. Each linker binds two Li atoms over the surface of the graphyne linker forming MGF-Li 8 by Dewar coordination. On saturation with hydrogen, each Li atom physisorbs three H 2 molecules resulting in MGF-Li 8 -H 24 . H 2 and Li interact by charge polarization mechanism leading to elongation in average H-H bond length indicating physisorption. Sorption energy decreases gradually from ≈0.4 to 0.20 eV on H 2 loading. Molecular dynamics simulations and computed sorption energy range indicate the high reversibility of H 2 in the MGF-Li 8 framework with the hydrogen storage capacity of 6.4 wt %. The calculated thermodynamic practical hydrogen storage at room temperature makes the Li-decorated MGF system a promising hydrogen storage material.

  12. Local electronic structure at organic–metal interface studied by UPS, MAES, and first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Aoki, M., E-mail: cmaoki@mail.ecc.u-tokyo.ac.jp; Masuda, S.

    2015-10-01

    Understanding and controlling local electronic structures at organic–metal interfaces are crucial for fabricating novel organic-based electronics, as in the case of heterojunctions in semiconductor devices. Here, we report recent studies of valence electronic states at organic–metal interfaces (especially those near the Fermi level of a metal substrate) by the combined analysis of ultraviolet photoemission spectroscopy (UPS), metastable atom electron spectroscopy (MAES), and first-principles calculations. New electronic states in the HOMO (highest occupied molecular orbital)–LUMO (lowest unoccupied molecular orbital) gap formed at an organic–metal interface are classified as a chemisorption-induced gap state (CIGS) and a complex-based gap state (CBGS). The CIGS is further characterized by an asymptotic feature of the metal wave function in the chemisorbed species. The CIGSs in alkanethiolates on Pt(1 1 1) and C{sub 60} on Pt(1 1 1) can be regarded as damping and propagating types, respectively. The CBGSs in K-doped dibenzopentacene (DBP) are composed of DBP-derived MOs and K sp states and distributed over the complex film. No metallic structures were found in the K{sub 1}DBP and K{sub 3}DBP phases, suggesting that they are Mott–Hubbard insulators due to strong electron correlation. The local electronic structures of a pentacene film bridged by Au electrodes under bias voltages were examined by an FET-like specimen. The pentacene-derived bands were steeply shifted at the positively biased electrode, reflecting the p-type character of the film.

  13. The structural and electronic properties of cubic AgMO{sub 3} (M=Nb, Ta) by first principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Prasad, K. Ganga; Niranjan, Manish K.; Asthana, Saket [Department of Physics, Indian Institute of Technology Hyderabad, India, 502205 (India)

    2016-05-06

    We report the electronic structure of the AgMO{sub 3}(M=Nb, Ta) within the frame work of density functional theory and calculations are performed within the generalized gradient approximation (GGA) by using ultrasoft pseudopotentials. The calculated equilibrium lattice parameters and volumes are extracted from fitting of Birch third order equation of state and which are reasonable agreement with the available experimental results. The density of states,band structure of Ag(Nb,Ta)O{sub 3} reveals that the valance bands mostly occupied with O-2p and O-2s states and whereas conduction band occupied with Nb (Ta) 4d(5d) states including less contribution from Ag 5s states.

  14. First-principles calculations of vacancy effects on structural and electronic properties of TiCx and TiNx

    International Nuclear Information System (INIS)

    Dridi, Z.; Bouhafs, B.; Ruterana, P.; Aourag, H.

    2002-01-01

    First-principles calculations have been used to study the effect of vacancies on the structural and electronic properties in substoichiometric TiC x and TiN x . The effect of vacancies on equilibrium volumes, bulk moduli, electronic band structures and density of states of the substoichiometric phases was studied using a full-potential linear augmented plane-wave method. A model structure of eight-atom supercells with ordered vacancies within the carbon and nitrogen sublattices is used. We find that the lattice parameters of the studied stoichiometries in both TiC x and TiN x are smaller than that of ideal stoichiometric TiC and TiN. Our results for the variation of the lattice parameters and the bulk moduli for TiC x are found to be in good agreement with experiment. The variation of the energy gaps with the atomic concentration ratio shows that these compounds present the same trends. Results for TiC x are compared to a recent full-potential calculation with relaxed 16-atom supercells

  15. A Detailed Derivation of Gaussian Orbital-Based Matrix Elements in Electron Structure Calculations

    Science.gov (United States)

    Petersson, T.; Hellsing, B.

    2010-01-01

    A detailed derivation of analytic solutions is presented for overlap, kinetic, nuclear attraction and electron repulsion integrals involving Cartesian Gaussian-type orbitals. It is demonstrated how s-type orbitals can be used to evaluate integrals with higher angular momentum via the properties of Hermite polynomials and differentiation with…

  16. First-principles calculations of graphene nanoribbons in gaseous environments: Structural and electronic properties

    DEFF Research Database (Denmark)

    Vanin, Marco; Gath, Jesper; Thygesen, Kristian Sommer

    2010-01-01

    The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density-functional theory. We calculate the edge formation free energy of five different edge configurations passivated by H, H-2, O, O-2, N-2, CO, CO2, and H2O...

  17. Atomic and Molecular Complex Resonances from Real Eigenvalues Using Standard (Hermitian) Electronic Structure Calculations

    Czech Academy of Sciences Publication Activity Database

    Landau, A.; Haritan, I.; Kaprálová-Žďánská, Petra Ruth; Moiseyev, N.

    2016-01-01

    Roč. 120, č. 19 (2016), s. 3098-3108 ISSN 1089-5639 R&D Projects: GA MŠk(CZ) LG13029 Institutional support: RVO:68378271 Keywords : autoionizing states * coordinate calculation * scattering resonances Subject RIV: CF - Physical ; Theoretical Chemistry OBOR OECD: Physical chemistry Impact factor: 2.847, year: 2016

  18. The molecular structure of 4-methylpyridine-N-oxide: Gas-phase electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Belova, Natalya V.; Girichev, Georgiy V.; Kotova, Vitaliya E.; Korolkova, Kseniya A.; Trang, Nguyen Hoang

    2018-03-01

    The molecular structure of 4-methylpiridine-N-oxide, 4-MePyO, has been studied by gas-phase electron diffraction monitored by mass spectrometry (GED/MS) and quantum chemical (DFT) calculations. Both, quantum chemistry and GED analyses resulted in CS molecular symmetry with the planar pyridine ring. Obtained molecular parameters confirm the hyperconjugation in the pyridine ring and the sp2 hybridization concept of the nitrogen and carbon atoms in the ring. The experimental geometric parameters are in a good agreement with the parameters for non-substituted N-oxide and reproduced very closely by DFT calculations. The presence of the electron-donating CH3 substituent in 4-MePyO leads to a decrease of the ipso-angle and to an increase of r(N→O) in comparison with the non-substituted PyO. Electron density distribution analysis has been performed in terms of natural bond orbitals (NBO) scheme. The nature of the semipolar N→O bond is discussed.

  19. The electronic structures and ferromagnetism of Fe-doped GaSb: The first-principle calculation study

    Science.gov (United States)

    Lin, Xue-ling; Niu, Cao-ping; Pan, Feng-chun; Chen, Huan-ming; Wang, Xu-ming

    2017-09-01

    The electronic structures and the magnetic properties of Fe doped GaSb have been investigated by the first-principles calculation based on the framework of the generalized gradient approximation (GGA) and GGA+U schemes. The calculated results indicated that Fe atoms tend to form the anti-ferromagnetic (AFM) coupling with the nearest-neighbor positions preferentially. Compared with the anti-ferromagnetic coupling, the ferromagnetic interactions occurred at the second nearest-neighbor and third nearest-neighbor sites have a bigger superiority energetically. The effect of strong electron correlation at Fe-d orbit taking on the magnetic properties predicted by GGA+U approach demonstrated that the ferromagnetic (FM) coupling between the Fe ions is even stronger in consideration of the strong electron correlation effect. The ferromagnetism in Fe doped GaSb system predicted by our investigation implied that the doping of Fe into GaSb can be as a vital routine for manufacturing the FM semiconductors with higher Curie temperature.

  20. Stability, electronic structures, and mechanical properties of Fe–Mn–Al system from first-principles calculations

    International Nuclear Information System (INIS)

    Liu Ya-Hui; Chong Xiao-Yu; Jiang Ye-Hua; Feng Jing

    2017-01-01

    The stability, electronic structures, and mechanical properties of the Fe–Mn–Al system were determined by first-principles calculations. The formation enthalpy and cohesive energy of these Fe–Mn–Al alloys are negative and show that the alloys are thermodynamically stable. Fe 3 Al, with the lowest formation enthalpy, is the most stable compound in the Fe–Mn–Al system. The partial density of states, total density of states, and electron density distribution maps of the Fe– Mn–Al alloys were analyzed. The bonding characteristics of these Fe–Mn–Al alloys are mainly combinations of covalent bonding and metallic bonds. The stress-strain method and Voigt–Reuss–Hill approximation were used to calculate the elastic constants and moduli, respectively. Fe 2.5 Mn 0.5 Al has the highest bulk modulus, 234.5 GPa. Fe 1.5 Mn 1.5 Al has the highest shear modulus and Young’s modulus, with values of 98.8 GPa and 259.2 GPa, respectively. These Fe–Mn–Al alloys display disparate anisotropies due to the calculated different shape of the three-dimensional curved surface of the Young’s modulus and anisotropic index. Moreover, the anisotropic sound velocities and Debye temperatures of these Fe–Mn–Al alloys were explored. (paper)

  1. Lattice structures and electronic properties of MO/MoSe2 interface from first-principles calculations

    Science.gov (United States)

    Zhang, Yu; Tang, Fu-Ling; Xue, Hong-Tao; Lu, Wen-Jiang; Liu, Jiang-Fei; Huang, Min

    2015-02-01

    Using first-principles plane-wave calculations within density functional theory, we theoretically studied the atomic structure, bonding energy and electronic properties of the perfect Mo (110)/MoSe2 (100) interface with a lattice mismatch less than 4.2%. Compared with the perfect structure, the interface is somewhat relaxed, and its atomic positions and bond lengths change slightly. The calculated interface bonding energy is about -1.2 J/m2, indicating that this interface is very stable. The MoSe2 layer on the interface has some interface states near the Fermi level, the interface states are mainly caused by Mo 4d orbitals, while the Se atom almost have no contribution. On the interface, Mo-5s and Se-4p orbitals hybridize at about -6.5 to -5.0 eV, and Mo-4d and Se-4p orbitals hybridize at about -5.0 to -1.0 eV. These hybridizations greatly improve the bonding ability of Mo and Se atom in the interface. By Bader charge analysis, we find electron redistribution near the interface which promotes the bonding of the Mo and MoSe2 layer.

  2. The structural, electronic and optical properties of Nd doped ZnO using first-principles calculations

    Science.gov (United States)

    Wen, Jun-Qing; Zhang, Jian-Min; Chen, Guo-Xiang; Wu, Hua; Yang, Xu

    2018-04-01

    The density functional theory calculations using general gradient approximation (GGA) applying Perdew-Burke-Ernzerhof (PBE) as correlation functional have been systematically performed to research the formation energy, the electronic structures, band structures, total and partial DOS, and optical properties of Nd doping ZnO with the content from 6.25% to 12.5%. The formation energies are negative for both models, which show that two structures are energetically stable. Nd doping ZnO crystal is found to be a direct band gap semiconductor and Fermi level shifts upward into conduction band, which show the properties of n-type semiconductor. Band structures are more compact after Nd doping ZnO, implying that Nd doping induces the strong interaction between different atoms. Nd doping ZnO crystal presents occupied states at near Fermi level, which mainly comes from the Nd 4f orbital. The calculated optical properties imply that Nd doping causes a red-shift of absorption peaks, and enhances the absorption of the visible light.

  3. Ab Initio Electronic Structure Calculation of [4Fe-3S] Cluster of Hydrogenase as Dihydrogen Dissociation/Production Catalyst

    Science.gov (United States)

    Kim, Jaehyun; Kang, Jiyoung; Nishigami, Hiroshi; Kino, Hiori; Tateno, Masaru

    2018-03-01

    Hydrogenases catalyze both the dissociation and production of dihydrogen (H2). Most hydrogenases are inactivated rapidly and reactivated slowly (in vitro), in the presence of dioxygen (O2) and H2, respectively. However, membrane-bound [NiFe] hydrogenases (MBHs) sustain their activity even together with O2, which is termed "O2 tolerance". In previous experimental analyses, an MBH was shown to include a hydroxyl ion (OH-) bound to an Fe of the super-oxidized [4Fe-3S]5+ cluster in the proximity of the [NiFe] catalytic cluster. In this study, the functional role of the OH- in the O2 tolerance was investigated by ab initio electronic structure calculation of the [4Fe-3S] proximal cluster. The analysis revealed that the OH- significantly altered the electronic structure, thereby inducing the delocalization of the lowest unoccupied molecular orbital (LUMO) toward the [NiFe] catalytic cluster, which may intermediate the electron transfer between the catalytic and proximal clusters. This can promote the O2-tolerant catalytic cycle in the hydrogenase reaction.

  4. Efficient Computation of Sparse Matrix Functions for Large-Scale Electronic Structure Calculations: The CheSS Library.

    Science.gov (United States)

    Mohr, Stephan; Dawson, William; Wagner, Michael; Caliste, Damien; Nakajima, Takahito; Genovese, Luigi

    2017-10-10

    We present CheSS, the "Chebyshev Sparse Solvers" library, which has been designed to solve typical problems arising in large-scale electronic structure calculations using localized basis sets. The library is based on a flexible and efficient expansion in terms of Chebyshev polynomials and presently features the calculation of the density matrix, the calculation of matrix powers for arbitrary powers, and the extraction of eigenvalues in a selected interval. CheSS is able to exploit the sparsity of the matrices and scales linearly with respect to the number of nonzero entries, making it well-suited for large-scale calculations. The approach is particularly adapted for setups leading to small spectral widths of the involved matrices and outperforms alternative methods in this regime. By coupling CheSS to the DFT code BigDFT, we show that such a favorable setup is indeed possible in practice. In addition, the approach based on Chebyshev polynomials can be massively parallelized, and CheSS exhibits excellent scaling up to thousands of cores even for relatively small matrix sizes.

  5. Electronic structure and physical properties of the spinel-type phase of BeP2N4 from all-electron density functional calculations

    International Nuclear Information System (INIS)

    Ching, W. Y.; Aryal, Sitram; Rulis, Paul; Schnick, Wolfgang

    2011-01-01

    Using density-functional-theory-based ab initio methods, the electronic structure and physical properties of the newly synthesized nitride BeP 2 N 4 with a phenakite-type structure and the predicted high-pressure spinel phase of BeP 2 N 4 are studied in detail. It is shown that both polymorphs are wide band-gap semiconductors with relatively small electron effective masses at the conduction-band minima. The spinel-type phase is more covalently bonded due to the increased number of P-N bonds for P at the octahedral sites. Calculations of mechanical properties indicate that the spinel-type polymorph is a promising superhard material with notably large bulk, shear, and Young's moduli. Also calculated are the Be K, P K, P L 3 , and N K edges of the electron energy-loss near-edge structure for both phases. They show marked differences because of the different local environments of the atoms in the two crystalline polymorphs. These differences will be very useful for the experimental identification of the products of high-pressure syntheses targeting the predicted spinel-type phase of BeP 2 N 4 .

  6. First principles total energy calculations of the structural and electronic properties of ScxGa1-xN

    International Nuclear Information System (INIS)

    Moreno-Armenta, Maria Guadalupe; Mancera, Luis; Takeuchi, Noboru

    2003-01-01

    Using first principles total energy calculations within the the full-potential linearized augmented plane wave (FP-LAPW) method, we have investigated the structural and electronic properties of Sc x Ga 1-x N, with Sc concentrations varying from 0% up to 100%. In particular we have studied the relative stability of several configurations of Sc x Ga 1-x N in wurtzite-like structures (the ground state configuration of GaN), or in rocksalt-like structures (the ground state configuration of ScN). It is found that for Sc concentrations less than ∼65%, the favored structure is a wurtzite-like one, while for Sc concentrations greater than ∼65%, the favored structure is a NaCl-like structure. It is also found that for the wurtzite-like crystals, the fundamental gap is large and direct. For the rocksalt crystals the fundamental gap is small and indirect, but with an additional larger direct gap. In agreement with the experiments of Little and Kordesch [Appl. Phys. Lett. 78, 2891 (2001)] we found a decrease of the band gap with the increase of the Sc concentration. (Abstract Copyright [2003], Wiley Periodicals, Inc.)

  7. Structural, electronic, elastic and thermal properties of Li{sub 2}AgSb. First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Ji-Hong [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Longdong Univ., Qingyang (China). College of Physics and Electronic Engineering; Zhu, Xu-Hui [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Sichuan Univ., Chengdu (China). Key Laboratory of High Energy Density Physics and Technology of Ministry of Education; Ji, Guang-Fu [Chinese Academy of Engineering Physics, Mianyang (China). National Key Laboratory of Shock Wave and Detonation Physics

    2015-07-01

    Based on the first-principles density functional theory calculations combined with the quasi-harmonic Debye model, the pressure dependencies of the structural, elastic, electronic and thermal properties of Li{sub 2}AgSb were systematically investigated. The calculated lattice parameters and unit cell volume of Li{sub 2}AgSb at the ground state were in good agreement with the available experimental data. The obtained elastic constants, the bulk modulus and the shear modulus revealed that Li{sub 2}AgSb is mechanically stable and behaves in a ductile manner under the applied pressure. The elasticity-relevant properties, the Young's modulus and the Poisson's ratio showed that pressure can enhance the stiffness of Li{sub 2}AgSb and that Li{sub 2}AgSb is mechanically stable up to 20 GPa. The characteristics of the band structure and the partial density of states of Li{sub 2}AgSb were analysed, showing that Li{sub 2}AgSb is a semiconductor with a direct band gap of 217 meV at 0 GPa and that the increasing pressure can make the band structure of Li{sub 2}AgSb become an indirect one. Studies have shown that, unlike temperature, pressure has little effect on the heat capacity and the thermal expansion coefficient of Li{sub 2}AgSb.

  8. RMG An Open Source Electronic Structure Code for Multi-Petaflops Calculations

    Science.gov (United States)

    Briggs, Emil; Lu, Wenchang; Hodak, Miroslav; Bernholc, Jerzy

    RMG (Real-space Multigrid) is an open source, density functional theory code for quantum simulations of materials. It solves the Kohn-Sham equations on real-space grids, which allows for natural parallelization via domain decomposition. Either subspace or Davidson diagonalization, coupled with multigrid methods, are used to accelerate convergence. RMG is a cross platform open source package which has been used in the study of a wide range of systems, including semiconductors, biomolecules, and nanoscale electronic devices. It can optionally use GPU accelerators to improve performance on systems where they are available. The recently released versions (>2.0) support multiple GPU's per compute node, have improved performance and scalability, enhanced accuracy and support for additional hardware platforms. New versions of the code are regularly released at http://www.rmgdft.org. The releases include binaries for Linux, Windows and MacIntosh systems, automated builds for clusters using cmake, as well as versions adapted to the major supercomputing installations and platforms. Several recent, large-scale applications of RMG will be discussed.

  9. First-principles calculations of structural, elastic, and electronic properties of trigonal ZnSnO{sub 3} under pressure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Qi-Jun, E-mail: qijunliu@home.swjtu.edu.cn [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031 (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031 (China); Qin, Han; Jiao, Zhen; Liu, Fu-Sheng [School of Physical Science and Technology, Southwest Jiaotong University, Key Laboratory of Advanced Technologies of Materials, Ministry of Education of China, Chengdu 610031 (China); Bond and Band Engineering Group, Sichuan Provincial Key Laboratory (for Universities) of High Pressure Science and Technology, Southwest Jiaotong University, Chengdu 610031 (China); Liu, Zheng-Tang [State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an 710072 (China)

    2016-09-01

    First-principles calculations of the structural, elastic, mechanical and electronic properties of ilmenite-type ZnSnO{sub 3} under pressure have been investigated in the present paper. Our calculated lattice constants at zero pressure are in agreement with the published theoretical and experimental data. The elastic constants at zero and high pressure have been obtained, which are used to discuss the mechanical stability of ilmenite-type ZnSnO{sub 3}. The mechanical properties such as bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio under pressure have been studied. Electronic properties show that ilmenite-type ZnSnO{sub 3} is shown to be a direct bandgap of 1.063 (GGA-PW91)/3.977 (PBE0) eV. The bandgap increases with the increasing pressure. Moreover, the partial density of states has been analyzed to explain the increased bandgap. - Highlights: • Physical properties of ilmenite-type ZnSnO{sub 3} under pressure have been investigated. • Ilmenite-type ZnSnO{sub 3} behaves in a ductile manner. • Ilmenite-type ZnSnO{sub 3} is a direct bandgap compound with 3.977 eV. • Bandgap of Ilmenite-type ZnSnO{sub 3} increases with the increasing pressure.

  10. Effects of B site doping on electronic structures of InNbO4 based on hybrid density functional calculations

    Science.gov (United States)

    Lu, M. F.; Zhou, C. P.; Li, Q. Q.; Zhang, C. L.; Shi, H. F.

    2018-01-01

    In order to improve the photocatalytic activity under visible-light irradiation, we adopted first principle calculations based on density functional theory (DFT) to calculate the electronic structures of B site transition metal element doped InNbO4. The results indicated that the complete hybridization of Nb 4d states and some Ti 3d states contributed to the new conduction band of Ti doped InNbO4, barely changing the position of band edge. For Cr doping, some localized Cr 3d states were introduced into the band gap. Nonetheless, the potential of localized levels was too positive to cause visible-light reaction. When it came to Cu doping, the band gap was almost same with that of InNbO4 as well as some localized Cu 3d states appeared above the top of VB. The introduction of localized energy levels benefited electrons to migrate from valence band (VB) to conduction band (CB) by absorbing lower energy photons, realizing visible-light response.

  11. Electronic structure of metastable bcc Cu–Cr alloy thin films: Comparison of electron energy-loss spectroscopy and first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liebscher, C.H.; Freysoldt, C. [Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf (Germany); Dennenwaldt, T. [Institute of Condensed Matter Physics and Interdisciplinary Center for Electron Microscopy, Ecole Polytechnique Fédérale de Lausanne, 1015 Lausanne (Switzerland); Harzer, T.P.; Dehm, G. [Max-Planck-Institut für Eisenforschung GmbH, 40237 Düsseldorf (Germany)

    2017-07-15

    Metastable Cu–Cr alloy thin films with nominal thickness of 300 nm and composition of Cu{sub 67}Cr{sub 33} (at%) are obtained by co-evaporation using molecular beam epitaxy. The microstructure, chemical phase separation and electronic structure are investigated by transmission electron microscopy (TEM). The thin film adopts the body-centered cubic crystal structure and consists of columnar grains with ~50 nm diameter. Aberration-corrected scanning TEM in combination with energy dispersive X-ray spectroscopy confirms compositional fluctuations within the grains. Cu- and Cr-rich domains with composition of Cu{sub 85}Cr{sub 15} (at%) and Cu{sub 42}Cr{sub 58} (at%) and domain size of 1–5 nm are observed. The alignment of the interface between the Cu- and Cr-rich domains shows a preference for {110}-type habit plane. The electronic structure of the Cu–Cr thin films is investigated by electron energy loss spectroscopy (EELS) and is contrasted to an fcc-Cu reference sample. The experimental EEL spectra are compared to spectra computed by density functional theory. The main differences between bcc-and fcc-Cu are related to differences in van Hove singularities in the electron density of states. In Cu–Cr solid solutions with bcc crystal structure a single peak after the L{sub 3}-edge, corresponding to a van Hove singularity at the N-point of the first Brillouin zone is observed. Spectra computed for pure bcc-Cu and random Cu–Cr solid solutions with 10 at% Cr confirm the experimental observations. The calculated spectrum for a perfect Cu{sub 50}Cr{sub 50} (at%) random structure shows a shift in the van Hove singularity towards higher energy by developing a Cu–Cr d-band that lies between the delocalized d-bands of Cu and Cr. - Highlights: • Compositional fluctuations on the order of 1–5 nm in Cu- and Cr-rich domains are observed. • EELS determines a single van Hove singularity for bcc Cu–Cr solid solutions. • The electronic structure is dominated by d

  12. Languages for structural calculations

    International Nuclear Information System (INIS)

    Thomas, J.B.; Chambon, M.R.

    1988-01-01

    The differences between human and computing languages are recalled. It is argued that they are to some extent structured in antagonistic ways. Languages in structural calculation, in the past, present, and future, are considered. The contribution of artificial intelligence is stressed [fr

  13. Combining MOSCED with molecular simulation free energy calculations or electronic structure calculations to develop an efficient tool for solvent formulation and selection

    Science.gov (United States)

    Cox, Courtney E.; Phifer, Jeremy R.; Ferreira da Silva, Larissa; Gonçalves Nogueira, Gabriel; Ley, Ryan T.; O'Loughlin, Elizabeth J.; Pereira Barbosa, Ana Karolyne; Rygelski, Brett T.; Paluch, Andrew S.

    2017-02-01

    Solubility parameter based methods have long been a valuable tool for solvent formulation and selection. Of these methods, the MOdified Separation of Cohesive Energy Density (MOSCED) has recently been shown to correlate well the equilibrium solubility of multifunctional non-electrolyte solids. However, before it can be applied to a novel solute, a limited amount of reference solubility data is required to regress the necessary MOSCED parameters. Here we demonstrate for the solutes methylparaben, ethylparaben, propylparaben, butylparaben, lidocaine and ephedrine how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here the SMD or SM8 solvation model, can instead be used to generate the necessary reference data, resulting in a predictive flavor of MOSCED. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. We find the method is able to well correlate the (mole fraction) equilibrium solubility in non-aqueous solvents over four orders of magnitude with good quantitative agreement.

  14. Analysis of the electronic structures of 3d transition metals doped CuGaS2 based on DFT calculations

    International Nuclear Information System (INIS)

    Zhao Zongyan; Zhou Dacheng; Yi Juan

    2014-01-01

    3d transition metals doped CuGaS 2 are considered as possible absorbing material candidates for intermediated band thin film solar cells. The electronic structure and optical properties of 3d transition metals doped CuGaS 2 are investigated by using density functional theory calculations with the GGA + U method in the present work. The doping with 3d transition metals does not obviously change the crystal structure, band gap, and optical absorption edge of the CuGaS 2 host. However, in the case of CuGa 1−x TM x S 2 (TM = Ti, V, Cr, Fe, and Ni), there is at least one distinct isolated impurity energy level in the band gap, and the optical absorption is enhanced in the ultraviolet-light region. Therefore, these materials are ideal absorber material candidates for intermediated band thin film solar cells. The calculated results are very well consistent with experimental observations, and could better explain them. (semiconductor materials)

  15. Crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides: First-principles calculations

    International Nuclear Information System (INIS)

    Wang, Y.; Chen, W.; Chen, X.; Liu, H.Y.; Ding, Z.H.; Ma, Y.M.; Wang, X.D.; Cao, Q.P.; Jiang, J.Z.

    2012-01-01

    Highlights: ► Changes from NaCl-, WC- to anti-NiAs-type structures are for 4d and 5d metal monoborides. ► Vickers hardnesses of monoborides are relatively low. ► B-vacancies cause the difference in lattice parameters for IrB and PtB. ► Nonstoichiometric IrB and PtB phases synthesized. - Abstract: The crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides have been studied by first principles calculations. It is found that NaCl-type ZrB, NbB, MoB, HfB, TaB and WB, WC-type TcB, RuB, ReB, OsB and IrB, and anti-NiAs-type RhB and PdB are thermodynamically stable at zero pressure. They all are metallic. The Vickers hardnesses of these monoborides are relatively low as compared with monocarbides and mononitrides. It is clarified that the presence of B-vacancies is the origin for the difference of lattice parameters between theoretical and experimental results for WC-type IrB and anti-NiAs-type PtB while IrB and PtB with stoichiometry from calculations are revealed to be mechanically unstable and dynamically unstable, respectively.

  16. Crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Y.; Chen, W. [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Chen, X.; Liu, H.Y. [State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012 (China); Ding, Z.H.; Ma, Y.M. [State Key Laboratory of Inorganic Synthesis and Preparative Chemistry, Jilin University, Changchun 130012 (China); Wang, X.D.; Cao, Q.P. [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China); Jiang, J.Z., E-mail: jiangjz@zju.edu.cn [International Center for New-Structured Materials (ICNSM), Zhejiang University, and Laboratory of New-Structured Materials, State Key Laboratory of Silicon Materials, Department of Materials Science and Engineering, Zhejiang University, Hangzhou 310027 (China)

    2012-10-15

    Highlights: Black-Right-Pointing-Pointer Changes from NaCl-, WC- to anti-NiAs-type structures are for 4d and 5d metal monoborides. Black-Right-Pointing-Pointer Vickers hardnesses of monoborides are relatively low. Black-Right-Pointing-Pointer B-vacancies cause the difference in lattice parameters for IrB and PtB. Black-Right-Pointing-Pointer Nonstoichiometric IrB and PtB phases synthesized. - Abstract: The crystal structures, stability, electronic and elastic properties of 4d and 5d transition metal monoborides have been studied by first principles calculations. It is found that NaCl-type ZrB, NbB, MoB, HfB, TaB and WB, WC-type TcB, RuB, ReB, OsB and IrB, and anti-NiAs-type RhB and PdB are thermodynamically stable at zero pressure. They all are metallic. The Vickers hardnesses of these monoborides are relatively low as compared with monocarbides and mononitrides. It is clarified that the presence of B-vacancies is the origin for the difference of lattice parameters between theoretical and experimental results for WC-type IrB and anti-NiAs-type PtB while IrB and PtB with stoichiometry from calculations are revealed to be mechanically unstable and dynamically unstable, respectively.

  17. Two-Level Chebyshev Filter Based Complementary Subspace Method: Pushing the Envelope of Large-Scale Electronic Structure Calculations.

    Science.gov (United States)

    Banerjee, Amartya S; Lin, Lin; Suryanarayana, Phanish; Yang, Chao; Pask, John E

    2018-06-12

    We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (>1,000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham Hamiltonian on every self-consistent field (SCF) iteration, we employ a two-level Chebyshev polynomial filter based complementary subspace strategy to (1) compute a set of vectors that span the occupied subspace of the Hamiltonian; (2) reduce subspace diagonalization to just partially occupied states; and (3) obtain those states in an efficient, scalable manner via an inner Chebyshev filter iteration. By reducing the necessary computation to just partially occupied states and obtaining these through an inner Chebyshev iteration, our approach reduces the cost of large metallic calculations significantly, while eliminating subspace diagonalization for insulating systems altogether. We describe the implementation of the method within the framework of the discontinuous Galerkin (DG) electronic structure method and show that this results in a computational scheme that can effectively tackle bulk and nano systems containing tens of thousands of electrons, with chemical accuracy, within a few minutes or less of wall clock time per SCF iteration on large-scale computing platforms. We anticipate that our method will be instrumental in pushing the envelope of large-scale ab initio molecular dynamics. As a demonstration of this, we simulate a bulk silicon system containing 8,000 atoms at finite temperature, and obtain an average SCF step wall time of 51 s on 34,560 processors; thus allowing us to carry out 1.0 ps of ab initio molecular dynamics in approximately 28 h (of wall time).

  18. Ab-initio calculations of structural, electronic, and optical properties of Zn3(VO4)2

    Science.gov (United States)

    Ahmed, Nisar; Mukhtar, S.; Gao, Wei; Zafar Ilyas, Syed

    2018-03-01

    The structural, electronic, and optical properties of Zn3(VO4)2 are investigated using full potential linearized augmented plane wave (FP-LAPW) method within the framework of density functional theory (DFT). Various approaches are adopted to treat the exchange and correlation potential energy such as generalized gradient approximation (GGA), GGA+U, and the Tran–Blaha modified Becke–Johnson (TB-mBJ) potential. The calculated band gap of 3.424 eV by TB-mBJ is found to be close to the experimental result (3.3 eV). The optical anisotropy is analyzed through optical constants, such as dielectric function and absorption coefficient along parallel and perpendicular crystal orientations. The absorption coefficient reveals high absorption (1.5× {10}6 {cm}}-1) of photons in the ultraviolet region.

  19. Role of anion doping on electronic structure and magnetism of GdN by first principles calculations

    KAUST Repository

    Zhang, Xuejing; Mi, Wenbo; Guo, Zaibing; Cheng, Yingchun; Chen, Guifeng; Bai, Haili

    2014-01-01

    We have investigated the electronic structure and magnetism of anion doped GdN1-yXy (X = B, C, O, F, P, S and As) systems by first-principles calculations based on density functional theory. GdN 1-yXy systems doped by O, C, F, P, and S atoms are more stable than those doped by B and As atoms because of relatively high binding energies. The anion doping and the N defect states modify the density of states at the Fermi level, resulting in a decrease in spin polarization and a slight increase in the magnetic moment at the Gd and N sites. © 2014 The Royal Society of Chemistry.

  20. Calculation of the electronic structure optical transitions and contact hyperfine parameters of interstitial hydrogen in alkaline halogen crystals

    International Nuclear Information System (INIS)

    Maciel, A.K.A.

    1977-03-01

    The electronic structure of the interstitial hydrogen atom in KF, NaCl, KCl, and RbCl cristals has been studied using the self-consistent-field multiple-scattering Xα method. In the present calculation a cluster constituted by the hydrogen atom surrounded by its first anion and cation neighbors in a cubic shell has been used. The optical transition energies and hyperfine contact parameters with the interstitial proton and the first shell nuclei have been evaluated. The agreement obtained with the experimental data and the relative independence of the method under variations of its intrinsic parameters, indicate that this method can be adequate to the study of defects in ionic cristals. (author) [pt

  1. Local coordination structure and electronic structure of the large electron mobility amorphous oxide semiconductor In-Ga-Zn-O: Experiment and ab initio calculations

    International Nuclear Information System (INIS)

    Nomura, Kenji; Ohta, Hiromichi; Hirano, Masahiro; Kamiya, Toshio; Uruga, Tomoya; Hosono, Hideo

    2007-01-01

    Ionic amorphous oxide semiconductors (IAOSs) are new materials for flexible thin film transistors that exhibit field-effect mobilities of ∼10 cm 2 V -1 s -1 [K. Nomura et al., Nature 488, 432 (2004)]. The local coordination structure in an IAOS, In-Ga-Zn-O (a-IGZO), was examined using extended x-ray absorption fine structure analysis combined with ab initio calculations. The short-range ordering and coordination structures in a-IGZO are similar to those in the corresponding crystalline phase, InGaZnO 4 , and edge-sharing structures consisting of In-O polyhedra remain in the amorphous structure. The In 3+ 5s orbitals form an extended state with a band effective mass of ∼0.2m e at the conduction band bottom

  2. Molecular structure of tris(cyclopropylsilyl)amine as determined by gas electron diffraction and quantum-chemical calculations

    Science.gov (United States)

    Vishnevskiy, Yuri V.; Abaev, Maxim A.; Ivanov, Arkadii A.; Vilkov, Lev V.; Dakkouri, Marwan

    2008-10-01

    The molecular structure and conformation of tris(cyclopropylsilyl)amine (TCPSA) has been studied by means of gas-phase electron diffraction at 338 K and quantum-chemical calculations. A total of 12 relatively stable conformations of TCPSA molecule were considered. According to the experimental results and the DFT calculations the most stable conformer corresponds to a configuration (according to the Prelog-Klyne notation) of the type (-ac)(-ac)(+ac)-(-ac)(-ac)(+ac), where the first three parentheses describe the three different Si-N-Si-C torsional angles and the latter ones depict the rotation of the three cyclopropyl groups about the C ring-Si axes, respectively. The quantum-mechanical calculations were performed using various density functional (B3LYP, X3LYP and O3LYP) and perturbation MP2 methods in combination with double- and triple- ζ basis sets plus polarization and diffuse functions. The most important experimental geometrical parameters of TCPSA ( ra Å, ∠ h1 degrees) are: (Si-N) av = 1.741(3), (Si-C) av = 1.866(4), (C-C) av = 1.510(3), (C-C(Si)) av = 1.535(3), (N-Si-C) av = 115.1(18)°. For the purpose of comparison and searching for reasons leading to the planarity of the Si 3N moiety in trisilylated amines we carried out NBO analysis and optimized the geometries of numerous silylamines. Among these compounds was tris(allylsilyl)amine (TASA), which is isovalent and isoelectronic to TCPSA. Utilizing the structural results we obtained we could show that Si +⋯Si + electrostatic repulsive interaction is predominantly responsible for the planarity of the Si 3N skeleton in TCPSA and in all other trisilylamines we considered. We also found that regardless the size and partial charges of the substituents the Si-N-Si bond angle in various disilylamines amounts to 130 ± 2°.

  3. First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys

    KAUST Repository

    Noor, Naveed Ahmed; Ikram, Nazma; Ali, Sana Zulfiqar; Nazir, Safdar; Alay-E-Abbas, Syed Muhammad; Shaukat, Ali

    2010-01-01

    Structural, electronic and optical properties of ternary alloy system CdxZn1-xS have been studied using first-principles approach based on density functional theory. Electronic structure, density of states and energy band gap values for CdxZn1-xS

  4. Adjoint electron Monte Carlo calculations

    International Nuclear Information System (INIS)

    Jordan, T.M.

    1986-01-01

    Adjoint Monte Carlo is the most efficient method for accurate analysis of space systems exposed to natural and artificially enhanced electron environments. Recent adjoint calculations for isotropic electron environments include: comparative data for experimental measurements on electronics boxes; benchmark problem solutions for comparing total dose prediction methodologies; preliminary assessment of sectoring methods used during space system design; and total dose predictions on an electronics package. Adjoint Monte Carlo, forward Monte Carlo, and experiment are in excellent agreement for electron sources that simulate space environments. For electron space environments, adjoint Monte Carlo is clearly superior to forward Monte Carlo, requiring one to two orders of magnitude less computer time for relatively simple geometries. The solid-angle sectoring approximations used for routine design calculations can err by more than a factor of 2 on dose in simple shield geometries. For critical space systems exposed to severe electron environments, these potential sectoring errors demand the establishment of large design margins and/or verification of shield design by adjoint Monte Carlo/experiment

  5. Structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 phases from first-principles calculations

    Science.gov (United States)

    Li, X. D.; Li, K.; Wei, C. H.; Han, W. D.; Zhou, N. G.

    2018-06-01

    The structural, electronic, elastic, and thermodynamic properties of CaSi, Ca2Si, and CaSi2 are systematically investigated by using first-principles calculations method based on density functional theory (DFT). The calculated formation enthalpies and cohesive energies show that CaSi2 possesses the greatest structural stability and CaSi has the strongest alloying ability. The structural stability of the three phases is compared according to electronic structures. Further analysis on electronic structures indicates that the bonding of these phases exhibits the combinations of metallic, covalent, and ionic bonds. The elastic constants are calculated, and the bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and anisotropy factor of polycrystalline materials are deduced. Additionally, the thermodynamic properties were theoretically predicted and discussed.

  6. Structural electronic and mechanical properties of YM2 (M=Mn, Fe, Co) laves phase compounds: First principle calculations analyzed with datamining approach

    Science.gov (United States)

    Saidi, F.; Sebaa, N.; Mahmoudi, A.; Aourag, H.; Merad, G.; Dergal, M.

    2018-06-01

    We performed first-principle calculations to investigate structural, phase stability, electronic and mechanical properties for the Laves phases YM2 (M = Mn, Fe, Co) with C15, C14 and C36 structures. We used the density functional theory within the framework of both pseudo-potentials and plane wave basis using VASP (Vienna Ab Initio Software Package). The calculated equilibrium structural parameters are in accordance with available theoretical values. Mechanical properties were calculated, discussed, and analyzed with data mining approach in terms of structure stability. The results reveal that YCo2 is harder than YFe2 and YMn2.

  7. First-principles calculations of the structural, electronic and optical properties of cubic B{sub x}Ga{sub 1-x}As alloys

    Energy Technology Data Exchange (ETDEWEB)

    Guemou, M., E-mail: guemoumhamed7@gmail.com [Engineering Physics Laboratory, University Ibn Khaldoun of Tiaret, BP 78-Zaaroura, Tiaret 14000 (Algeria); Bouhafs, B. [Modelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes (Algeria); Abdiche, A. [Applied Materials Laboratory, Research Center, University of Sidi Bel Abbes, 22000 Sidi Bel Abbes (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Al Douri, Y. [Institute of Nano Electronic Engineering, Universiti Malaysia Perlis, Perlis (Malaysia); Bin Omran, S. [Department of Physics and Astronomy, Faculty of Science, King Saud University, P.O. Box 2455, Riyadh 11451 (Saudi Arabia)

    2012-04-15

    Density functional calculations are performed to study the structural, electronic and optical properties of technologically important B{sub x}Ga{sub 1-x}As ternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation potential, local density approximation (LDA) and the generalized gradient approximation (GGA) have been used. The structural properties, including lattice constants, bulk modulus and their pressure derivatives, are in very good agreement with the available experimental and theoretical data. The electronic band structure, density of states for the binary compounds and their ternary alloys are given. The dielectric function and the refractive index are also calculated using different models. The obtained results compare very well with previous calculations and experimental measurements.

  8. Electronics reliability calculation and design

    CERN Document Server

    Dummer, Geoffrey W A; Hiller, N

    1966-01-01

    Electronics Reliability-Calculation and Design provides an introduction to the fundamental concepts of reliability. The increasing complexity of electronic equipment has made problems in designing and manufacturing a reliable product more and more difficult. Specific techniques have been developed that enable designers to integrate reliability into their products, and reliability has become a science in its own right. The book begins with a discussion of basic mathematical and statistical concepts, including arithmetic mean, frequency distribution, median and mode, scatter or dispersion of mea

  9. The electronic structure of Ga As1-xPx and Ga Sb1-xPx calculated using the recursion method

    International Nuclear Information System (INIS)

    El-Hasan, M.; Tomak, M.

    1988-10-01

    The electronic structure calculation of Ga As 1-x P x and Ga Sb 1-x P x alloys using the recursion method is reported. A five orbitals, sp 3 s*, per atom model is used in the tight-binding representation of the Hamiltonian. The local density of states are calculated for Ga, As, Sb and P-sites, in a cluster of 216 atoms, the results are reasonably in good agreement with previous calculations. (author). 12 refs, 8 figs, 1 tab

  10. Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

    International Nuclear Information System (INIS)

    Olsson, Paer

    2004-04-01

    The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature

  11. Multi-scale modelling of radiation damage in Fe-Cr based on ab initio electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Olsson, Paer

    2004-04-01

    The efficiency of fast neutron reactors, such as for fusion, breeding and transmutation, depend strongly on the neutron radiation resistance of the materials used in the reactors. The binary Fe-Cr alloy, which has many attractive properties in this regard, is the base for the best steels of today which are, however, still not up to the required standards. Therefore, substantial effort has been devoted to finding new materials that can cope with the demands better. Experimental studies must be complemented with extensive theoretical modelling in order to understand the effects that different alloying elements has on the resistance properties of materials. To this end, the first steps of multi-scale modelling has been taken, starting out with ab initio calculations of the electronic structure of the complete concentration range range of the disordered binary Fe-C alloy. The mixing enthalpy of Fe-Cr has been quantitatively predicted and has, together with data from literature, been used in order to fit two sets of interatomic potentials for the purpose of simulating defect evolution with molecular dynamics and kinetic Monte-Carlo codes. These dedicated Fe-Cr alloy potentials are new and represent important additions to the pure element potentials that can be found in literature.

  12. Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations

    KAUST Repository

    Nazir, Safdar; Zhu, Zhiyong; Pulikkotil, Jiji Thomas Joseph; Schwingenschlö gl, Udo

    2011-01-01

    Density functional theory is used to study the structural, electronic, and magnetic properties of BaCoO2. Structural relaxation for different collinear magnetic configurations points to a remarkable magneto-elastic coupling in BaCoO2. Although we

  13. A first principles calculations of structural, electronic, magnetic and dynamical properties of mononitrides FeN and CoN

    International Nuclear Information System (INIS)

    Soni, Himadri R.; Mankad, Venu; Gupta, Sanjeev K.; Jha, Prafulla K.

    2012-01-01

    Highlights: ► We present spin dependent bandstructure, structural and magnetic moment of FeN/CoN. ► The PDC, PHDOS, spin effect on phonons suggests ZB is preferred at ambient pressure. ► Spin calculation offers an opportunity to understand the role of spin on phonons. - Abstract: Using first principles density functional theoretical calculations, the present paper reports a systematic nonspin and spin polarized total energy calculations of the lattice dynamical and a number of other properties such as band structure, structural and magnetic moment of two mononitrides FeN and CoN. The phonon dispersion curves and phonon density of states in the case of FeN and CoN have been determined for the first time and discussed. The structural and dynamical calculations suggest that the zinc blende structure is preferred at ambient pressure for both compounds. The rocksalt FeN has a nonzero magnetic moment while for FeN in zinc blende phase, it is either zero or very small. The zinc blende phase for both compounds is nonmagnetic. The spin calculation offers an intensive opportunity to understand the role of spin on the phonon properties of two mononitrides. Majority of the modes are sensitive to the effect of spin due to the modification of lattice constant. In this work we reveal that spin modifies the interionic interactions and local structure and leads to a flexible lattice which can be used for the functional materials design.

  14. Electronic and magnetic structures of GdS layers investigated by first principle and series expansions calculations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000 Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco)

    2014-04-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full Potential Linear Augmented Plane Wave (FLAPW) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdS layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Gd layers. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the High Temperature Series Expansions (HTSEs) calculations to compute other magnetic parameters. Using the Heisenberg model, the exchange interactions between the magnetic atoms Gd–Gd in the same layer and between the magnetic atoms in the adjacent bilayers are estimated. This estimate is obtained using the antiferromagnetic and ferromagnetic energies computed by abinitio calculations for GdS layers. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility of GdS with antiferromagnetic moment (m{sub Gd}) is given up to sixth order series versus of (J{sub 11}(Gd–Gd)/k{sub B}T). The Néel temperature T{sub N} is obtained by mean field theory and by HTSEs of the magnetic susceptibility series using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is calculated for GdS layers. - Highlights: • Electronic and magnetic properties of GdS are investigated using the ab initio calculations. • Obtained data from abinitio calculations are used as input for HTSEs to compute other magnetic parameters. • Néel temperature and critical exponent are deduced using HTSE method.

  15. Electronic and magnetic structures of GdS layers investigated by first principle and series expansions calculations

    International Nuclear Information System (INIS)

    Masrour, R.; Hlil, E.K.; Hamedoun, M.; Benyoussef, A.

    2014-01-01

    Self-consistent ab initio calculations, based on Density Functional Theory (DFT) approach and using Full Potential Linear Augmented Plane Wave (FLAPW) method within GGA+U approximation, are performed to investigate both electronic and magnetic properties of the GdS layers. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Gd layers. Magnetic moment considered to lie along (001) axes are computed. Obtained data from ab initio calculations are used as input for the High Temperature Series Expansions (HTSEs) calculations to compute other magnetic parameters. Using the Heisenberg model, the exchange interactions between the magnetic atoms Gd–Gd in the same layer and between the magnetic atoms in the adjacent bilayers are estimated. This estimate is obtained using the antiferromagnetic and ferromagnetic energies computed by abinitio calculations for GdS layers. The High Temperature Series Expansions (HTSEs) of the magnetic susceptibility of GdS with antiferromagnetic moment (m Gd ) is given up to sixth order series versus of (J 11 (Gd–Gd)/k B T). The Néel temperature T N is obtained by mean field theory and by HTSEs of the magnetic susceptibility series using the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is calculated for GdS layers. - Highlights: • Electronic and magnetic properties of GdS are investigated using the ab initio calculations. • Obtained data from abinitio calculations are used as input for HTSEs to compute other magnetic parameters. • Néel temperature and critical exponent are deduced using HTSE method

  16. Geometrical and electronic structure of LaI3 molecule as determined by gas electron diffraction and quantum-chemical calculations

    International Nuclear Information System (INIS)

    Giricheva, N.I.; Shlykov, S.A.; Girichev, G.V.; Galanin, I.E.

    2006-01-01

    The saturated vapor over LaI 3 has been studied using the electron diffraction method with mass-spectral monitoring. It was determined that at a temperature 1142(10) K, along with monomer molecules, dimers are present in the vapor in the quantity of 0.7 mol.%. Effective configuration parameters of LaI 3 molecule were obtained: r g (La-I)=2.961(6) A, g (I-La-I)=116.5(9) deg, l(La-I)=0.106(1) A and l(I...I)=0.412(7) A. A small deviation of the valence angle g (I-La-I) from 120 deg can be totally caused by a contraction effect of the distance r g (I...I) of LaI 3 molecule with planar equilibrium configuration. The electronic structure of LaI 3 molecule was examined by the B3LYP/SDD method. In terms of the NBO-analysis, the participation of lanthanum 4f-AO in bonding orbitals La-I is noted. It is shown that the NBO-analysis describes the bond La-I in LaI 3 molecule as predominantly ionic one with a noticeable covalence component. The energy of the heterolytic bond breakage E(La-I) het =1216 kJ/mole was calculated [ru

  17. Investigation on structure, electronic and magnetic properties of Cr doped (ZnO)12 clusters: First-principles calculations

    Science.gov (United States)

    Liu, Huan; Zhang, Jian-Min

    2018-05-01

    The structural, electronic, and magnetic properties of (ZnO)12 clusters doped with Cr atoms have been investigated by using spin-polarized first-principles calculations. The exohedral a3 isomer is favorable than endohedral a2 isomer. The isomer a1 and a5 respectively have the narrowest and biggest gap between highest unoccupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO) of 0.473 and 1.291 eV among these five monodoped isomers. The magnetic moment may be related to the local environment around the Cr atom that the a2 isomer whose total magnetic moment is 6 μB while the other monodoped isomers which all isomers have nearly total magnetic moments 4 μB . For Cr-doped (ZnO)12 on a1 or a3 isomer, the DOS of spin-up channel cross the Fermi level EF showing a finite magnitude near the Fermi level which might be useful for half metallic character. For the bidoped cases, the exohedral isomers are found to be most favorable. Including all bipoed isomers of substitutional, exohedral and endohedral bidoped clusters, the total magnetic moment of the ferromagnetic (antiferromagnetic) state is 8 (0) μB and the HOMO-LUMO gap of antiferromagnetic state is slightly larger than that of ferromagnetic state. The magnetic coupling between the Cr atoms in bidoped configurations is mainly governed by the competition between direct Cr and Cr atoms antiferromagnetic interaction and the ferromagnetic interaction between two Cr atoms via O atom due to strong p-d hybridization. Most importantly, we show that the exohedral bidoped (ZnO)12 clusters favor the ferromagnetic state, which may have the future applications in spin-dependent magneto-optical and magneto-electrical devices.

  18. The structural, elastic, electronic and dynamical properties of chalcopyrite semiconductor BeGeAs{sub 2} from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Ciftci, Yasemin Oe. [Gazi University Teknikokullar, Department of Physics, Faculty of Sciences, Ankara (Turkey); Evecen, Meryem; Aldirmaz, Emine [Amasya University, Department of Physics, Faculty of Arts and Sciences, Amasya (Turkey)

    2017-01-15

    First-principles calculations for the structural, elastic, electronic and vibrational properties of BeGeAs{sub 2} with chalcopyrite structure have been reported in the frame work of the density functional theory. The calculated ground state properties are in good agreement with the available data. By considering the electronic band structure and electronic density of states calculation, it is found that this compound is a semiconductor which confirmed the previous work. Single-crystal elastic constants and related properties such as Young's modulus, Poisson ratio, shear modulus and bulk modulus have been predicted using the stress-finite strain technique. It can be seen from the calculated elastic constants that this compound is mechanically stable in the chalcopyrite structure. Pressure dependences of elastic constants and band gap are also reported. Finally, the phonon dispersion curves and total and partial density of states were calculated and discussed. The calculated phonon frequencies BeGeAs{sub 2} are positive, indicating the dynamical stability of the studied compound. (orig.)

  19. Structural, electronic and optical properties of cubic SrTiO{sub 3} and KTaO{sub 3}: Ab initio and GW calculations

    Energy Technology Data Exchange (ETDEWEB)

    Benrekia, A.R., E-mail: benrekia.ahmed@yahoo.com [Faculty of Science and Technology, University of Medea (Algeria); Benkhettou, N. [Laboratoire des Materiaux Magnetiques, Faculte des Sciences, Universite Djillali Liabes de Sidi Bel Abbes (Algeria); Nassour, A. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France); Driz, M. [Applied Material Laboratory (AML), Electronics Department, University of Sidi bel Abbes (DZ 22000) (Algeria); Sahnoun, M. [Laboratoire de Physique Quantique de la Matiere et Modelisations Mathematique (LPQ3M), Faculty of Science and Technology,University of Mascara (Algeria); Lebegue, S. [Laboratoire de Cristallographie, Resonance Magnetique et Modelisations (CRM2, UMR CNRS 7036) Institut Jean Barriol, Nancy Universite BP 239, Boulevard des Aiguillettes, 54506 Vandoeuvre-les-Nancy (France)

    2012-07-01

    We present first-principles VASP calculations of the structural, electronic, vibrational, and optical properties of paraelectric SrTiO{sub 3} and KTaO{sub 3}. The ab initio calculations are performed in the framework of density functional theory with different exchange-correlation potentials. Our calculated lattice parameters, elastic constants, and vibrational frequencies are found to be in good agreement with the available experimental values. Then, the bandstructures are calculated with the GW approximation, and the corresponding band gap is used to obtain the optical properties of SrTiO{sub 3} and KTaO{sub 3}.

  20. The structure and conformations of piracetam (2-oxo-1-pyrrolidineacetamide): Gas-phase electron diffraction and quantum chemical calculations

    Science.gov (United States)

    Ksenafontov, Denis N.; Moiseeva, Natalia F.; Khristenko, Lyudmila V.; Karasev, Nikolai M.; Shishkov, Igor F.; Vilkov, Lev V.

    2010-12-01

    The geometric structure of piracetam was studied by quantum chemical calculations (DFT and ab initio), gas electron diffraction (GED), and FTIR spectroscopy. Two stable mirror symmetric isomers of piracetam were found. The conformation of pyrrolidine ring is an envelope in which the C4 atom deviates from the ring plane, the angle between the planes (C3 sbnd C4 sbnd C5) and (C2 sbnd C3 sbnd C5) is 154.1°. The direction of the deviation is the same as that of the side acetamide group. The piracetam molecule is stabilized in the gas phase by an intramolecular hydrogen bond between the N9H 2 group and the oxygen O6, bonded to C2. The principal structural parameters ( re, Å and ∠e, degrees; uncertainties are 3 σLS values) were found to be: r(С3 sbnd С4) = 1.533(1), r(C4 sbnd C5) = 1.540(1), r(N1 sbnd C5) = 1.456(1), r(C2 sbnd C3) = 1.520(1), r(N1 sbnd C7) = 1.452(1), r(C7 sbnd C8) = 1.537(1), r(N1 sbnd C2) = 1.365(2), r(C8 sbnd N9) = 1.360(2), r(C2 dbnd O6) = 1.229(1), r(C8 dbnd O10) = 1.221(1), ∠C2 sbnd N1 sbnd C5 = 113.4(6), ∠N1 sbnd C2 sbnd C3 = 106.9(6), ∠N1 sbnd C7 sbnd C8 = 111.9(6), ∠C7 sbnd C8 sbnd N9 = 112.5(6), ∠N1 sbnd C2 sbnd O6 = 123.0(4), ∠C3 sbnd N1 sbnd C7 = 120.4(4), ∠C7 sbnd C8 sbnd O10 = 120.2(4), ∠C5 sbnd N1 sbnd C2 sbnd O6 = 170(6), ∠C3 sbnd C2 sbnd N1 sbnd C7 = 178(6), ∠C2 sbnd N1 sbnd C7 sbnd C8 = 84.2, ∠N1 sbnd C7 sbnd C8 sbnd O10 = 111.9.

  1. Electronic and magnetic structure of BaCoO2 as obtained from LSDA and LSDA+U calculations

    KAUST Repository

    Nazir, Safdar

    2011-03-01

    Density functional theory is used to study the structural, electronic, and magnetic properties of BaCoO2. Structural relaxation for different collinear magnetic configurations points to a remarkable magneto-elastic coupling in BaCoO2. Although we obtain several stable long range ordered magnetic structures, ferromagnetism is energetically favorable in the case of the LSDA method. In contrast, for the LSDA+U method antiferromagnetic ordering is found to be favorable. © 2011 Elsevier B.V. All rights reserved.

  2. Angle-resolved photoemission study and first-principles calculation of the electronic structure of LaSb2

    International Nuclear Information System (INIS)

    Acatrinei, Alice I; Browne, D; Losovyj, Y B; Young, D P; Moldovan, M; Chan, Julia Y; Sprunger, P T; Kurtz, Richard L

    2003-01-01

    In this work we present valence band studies of LaSb 2 using angle-resolved photoelectron spectroscopy with synchrotron radiation and compare these data with band structure calculations. Valence band spectra reveal that Sb 5p states are dominant near the Fermi level and are hybridized with the La 5d states just below. The calculations show a fair agreement with the experimentally determined valence band spectra, allowing an identification of the observed features. We measured some dispersion for kbar, especially for Sb 5p states; no significant dispersion was found for k || . (letter to the editor)

  3. Application of first-principles methods for the calculation of the crystal and electronic structure of oxynitrides

    Energy Technology Data Exchange (ETDEWEB)

    Fang, C.M.; Metselaar, R.; Hintzen, H.T.; With, G. de [Eindhoven Univ. of Technology (Netherlands). Lab. of Solid State and Materials Chemistry

    2002-07-01

    Theoretical simulations using density functional theory (DFT) within ab initio total-energy and molecular-dynamics method have been performed for several oxynitride materials. Examples dealt with are compounds in the Ta-O-N, Si-O-N and Al-O-N systems. Random or partially ordered distributions of the oxygen and nitrogen ions as well as other structural defects can be predicted very well by these methods. Local structure relaxation and its influence on the electronic properties are addressed. (orig.)

  4. Electronic structure and bonding in the RhC molecule by all-electron ab initio HF–Cl calculations and mass spectrometric measurements

    DEFF Research Database (Denmark)

    Shim, Irene; Gingerich, K. A.

    1984-01-01

    In the present study we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of the 2Sigma+ ground state as well as of 16 excited states of the RhC molecule. The calculated spectroscopic constants of the lowest lying states are in good agreement...... with the experimental data. The chemical bond in the electronic ground state is mainly due to interaction of the 4d orbitals of Rh with the 2s and 2p orbitals of C. The bond is a triple bond composed of two pi bonds and one sigma bond. The 5s electron of Rh hardly participates in the bond formation. It is located...

  5. Structural, electronic, magnetic and thermodynamic properties of Ni1-xTixO alloys an ab initio calculation and Monte Carlo study

    Science.gov (United States)

    Klaa, K.; Labidi, S.; Masrour, R.; Jabar, A.; Labidi, M.; Amara, A.; Drici, A.; Hlil, E. K.; Ellouze, M.

    2018-06-01

    Structural, electronic, magnetic and thermodynamic main features for Ni1-xTixO ternary alloys in rock-salt structure with Ti content in the range ? were studied using the full potential Linearized augmented plane wave (FP-LAPW) method within density functional theory. The exchange-correlation potential was calculated by the generalized gradient approximation. The analysis of the electronic density of states curves allowed the computation of the magnetic moments which are considered to lie along (010) axes. The thermodynamic stability of this alloy was investigated by calculating the excess enthalpy of mixing ? as well as the phase diagram. In addition, the Monte Carlo simulations have been exploited to calculate the transition temperature and magnetic coercive field in the alloy.

  6. Comparison of Conjugate Gradient Density Matrix Search and Chebyshev Expansion Methods for Avoiding Diagonalization in Large-Scale Electronic Structure Calculations

    Science.gov (United States)

    Bates, Kevin R.; Daniels, Andrew D.; Scuseria, Gustavo E.

    1998-01-01

    We report a comparison of two linear-scaling methods which avoid the diagonalization bottleneck of traditional electronic structure algorithms. The Chebyshev expansion method (CEM) is implemented for carbon tight-binding calculations of large systems and its memory and timing requirements compared to those of our previously implemented conjugate gradient density matrix search (CG-DMS). Benchmark calculations are carried out on icosahedral fullerenes from C60 to C8640 and the linear scaling memory and CPU requirements of the CEM demonstrated. We show that the CPU requisites of the CEM and CG-DMS are similar for calculations with comparable accuracy.

  7. First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys

    KAUST Repository

    Noor, Naveed Ahmed

    2010-10-01

    Structural, electronic and optical properties of ternary alloy system CdxZn1-xS have been studied using first-principles approach based on density functional theory. Electronic structure, density of states and energy band gap values for CdxZn1-xS are estimated in the range 0 ≤ x ≤ 1 using both the standard local density approximation (LDA) as well as the generalized gradient approximations (GGA) of Wu-Cohen (WC) for the exchange-correlation potential. It is observed that the direct band gap EgΓ-Γ of CdxZn1-xS decreases nonlinearly with the compositional parameter x, as observed experimentally. It is also found that Cd s and d, S p and Zn d states play a major role in determining the electronic properties of this alloy system. Furthermore, results for complex dielectric constant ε(ω), refractive index n(ω), normal-incidence reflectivity R(ω), absorption coefficient α(ω) and optical conductivity σ(ω) are also described in a wide range of the incident photon energy and compared with the existing experimental data. © 2010 Elsevier B.V. All rights reserved.

  8. Ab-initio calculation of electronic structure and optical properties of AB-stacked bilayer α-graphyne

    Science.gov (United States)

    Behzad, Somayeh

    2016-09-01

    Monolayer α-graphyne is a new two-dimensional carbon allotrope with many special features. In this work the electronic properties of AA- and AB-stacked bilayers of this material and then the optical properties are studied, using first principle plane wave method. The electronic spectrum has two Dirac cones for AA stacked bilayer α-graphyne. For AB-stacked bilayer, the interlayer interaction changes the linear bands into parabolic bands. The optical spectra of the most stable AB-stacked bilayer closely resemble to that of the monolayer, except for small shifts of peak positions and increasing of their intensity. For AB-stacked bilayer, a pronounced peak has been found at low energies under the perpendicular polarization. This peak can be clearly ascribed to the transitions at the Dirac point as a result of the small degeneracy lift in the band structure.

  9. Electronic band structure

    International Nuclear Information System (INIS)

    Grosso, G.

    1986-01-01

    The aim of this chapter is to present, in detail, some theoretical methods used to calculate electronic band structures in crystals. The basic strategies employed to attack the problem of electronic-structure calculations are presented. Successive sections present the basic formulations of the tight-binding, orthogonalized-plane-wave, Green'sfunction, and pseudopotential methods with a discussion of their application to perfect solids. Exemplifications in the case of a few selected problems provide further insight by the author into the physical aspects of the different methods and are a guide to the use of their mathematical techniques. A discussion is offered of completely a priori Hartree-Fock calculations and attempts to extend them. Special aspects of the different methods are also discussed in light of recently published related work

  10. Dirac-Fock-Slater calculations on the geometric and electronic structure of neutral and multiply charged C60 fullerenes

    International Nuclear Information System (INIS)

    Bastug, T.; Kuerpick, P.; Meyer, J.; Sepp, W.; Fricke, B.; Rosen, A.

    1997-01-01

    Using a self-consistent relativistic molecular Dirac-Fock-Slater method we have determined the geometric structures and ionization energies of C 60 x t (x=0 endash 7). The lengths of the bonds for the pentagonal edge (single bonds) and the bonds shared by hexagonal rings (double bonds) are found to increase as a function of charge state with an expansion of the cage. The binding energy per atom of C 60 x t (x=0 endash 7) shows a quadratic dependence on the charge state of the C 60 cluster and an extrapolation to higher charge states reveals that C 60 x t should still be bound up to x=13. Charging of the clusters are analyzed using a classical capacitance model and compared with results from other calculations. Calculated ionization potentials are found to increase linearly with the charge while the available experimental data with comparatively big uncertainties indicate a small quadratic dependence. copyright 1997 The American Physical Society

  11. Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations

    KAUST Repository

    Schwingenschlögl, Udo

    2010-07-02

    We use ab-initio calculations based on the augmented spherical wave method within density functional theory to study the magnetic ordering and Fermi surface of BaFe2As2, the parent compound of the hole-doped iron pnictide superconductors (K,Ba)Fe2As2, for the tetragonal I4/mmm as well as the orthorhombic Fmmm structure. In comparison to full potential linear augmented plane wave calculations, we obtain significantly smaller magnetic energies. This finding is remarkable, since the augmented spherical wave method, in general, is known for a most reliable description of magnetism. © 2010 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  12. Structural, elastic and electronic Properties of isotropic cubic crystals of carbon and silicon nanotubes : Density functional based tight binding calculations.

    Directory of Open Access Journals (Sweden)

    Alexander L. Ivanovskii

    2008-01-01

    Full Text Available Atomic models of cubic crystals (CC of carbon and graphene-like Si nanotubes are offered and their structural, cohesive, elastic and electronic properties are predicted by means of the DFTB method. Our main findings are that the isotropic crystals of carbon nanotubes adopt a very high elastic modulus B and low compressibility β, namely B = 650 GPa, β = 0.0015 1/GPa. In addition, these crystals preserve the initial conductivity type of their “building blocks”, i.e. isolated carbon and Si nanotubes. This feature may be important for design of materials with the selected conductivity type.

  13. First-principles calculation of structural and electronic properties of memantine (Alzheimer's disease) and adamantane (anti-flu) drugs

    Science.gov (United States)

    Middleton, Kirsten; Zhang, Guoping; George, Thomas F.

    2012-02-01

    Memantine is currently used as a treatment for mild to severe Alzheimer's disease, although its functionality is complicated. Using various density functional theory calculations and basis sets, we first examine memantine alone and then add ions which are present in the human body. This provides clues as to how the compound may react in the calcium ion channel, where it is believed to treat the disease. In order to understand the difference between calcium and magnesium ions interacting with memantine, we compute the electron affinity of each complex. We find that memantine is more strongly attracted to magnesium ions than calcium ions within the channel. By observing the HOMO-LUMO gap within memantine in comparison to adamantane, we find that memantine is more excitable than the anti-flu drug. We believe these factors to affect the efficiency of memantine as a treatment of Alzheimer's disease.

  14. Ab initio electronic structure calculations for Mn linear chains deposited on CuN/Cu(001) surfaces

    International Nuclear Information System (INIS)

    Barral, Maria Andrea; Weht, Ruben; Lozano, Gustavo; Maria Llois, Ana

    2007-01-01

    In a recent experiment, scanning tunneling microscopy has been used to obtain a direct probe of the magnetic interaction in linear manganese chains arranged by atomic manipulation on thin insulating copper nitride islands grown on Cu(001). The local spin excitation spectra of these chains have been measured with inelastic electron tunneling spectroscopy. Analyzing the spectroscopic results with a Heisenberg Hamiltonian the interatomic coupling strength within the chains has been obtained. It has been found that the coupling strength depends on the deposition sites of the Mn atoms on the islands. In this contribution, we perform ab initio calculations for different arrangements of infinite Mn chains on CuN in order to understand the influence of the environment on the value of the magnetic interactions

  15. Accuracy of Lagrange-sinc functions as a basis set for electronic structure calculations of atoms and molecules

    International Nuclear Information System (INIS)

    Choi, Sunghwan; Hong, Kwangwoo; Kim, Jaewook; Kim, Woo Youn

    2015-01-01

    We developed a self-consistent field program based on Kohn-Sham density functional theory using Lagrange-sinc functions as a basis set and examined its numerical accuracy for atoms and molecules through comparison with the results of Gaussian basis sets. The result of the Kohn-Sham inversion formula from the Lagrange-sinc basis set manifests that the pseudopotential method is essential for cost-effective calculations. The Lagrange-sinc basis set shows faster convergence of the kinetic and correlation energies of benzene as its size increases than the finite difference method does, though both share the same uniform grid. Using a scaling factor smaller than or equal to 0.226 bohr and pseudopotentials with nonlinear core correction, its accuracy for the atomization energies of the G2-1 set is comparable to all-electron complete basis set limits (mean absolute deviation ≤1 kcal/mol). The same basis set also shows small mean absolute deviations in the ionization energies, electron affinities, and static polarizabilities of atoms in the G2-1 set. In particular, the Lagrange-sinc basis set shows high accuracy with rapid convergence in describing density or orbital changes by an external electric field. Moreover, the Lagrange-sinc basis set can readily improve its accuracy toward a complete basis set limit by simply decreasing the scaling factor regardless of systems

  16. Electronic structure and magnetic properties of quaternary Heusler alloys CoRhMnZ (Z = Al, Ga, Ge and Si) via first-principle calculations

    Energy Technology Data Exchange (ETDEWEB)

    Benkabou, M. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Rached, H. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Département de Physique, Faculté des Sciences, Université Hassiba Benbouali, Chlef 02000 (Algeria); Abdellaoui, A. [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Rached, D., E-mail: rachdj@yahoo.fr [Laboratoire des Matériaux Magnétiques, Faculté des Sciences, Université DjillaliLiabès de Sidi Bel-Abbès, Sidi Bel-Abbès 22000 (Algeria); Khenata, R. [Laboratoire de Physique Quantique et de Modélisation Mathématique de la Matière, (LPQ3M), Université de Mascara, Mascara 29000 (Algeria); and others

    2015-10-25

    First-principle calculations are performed to predict the electronic structure and elastic and magnetic properties of CoRhMnZ (Z = Al, Ga, Ge and Si) Heusler alloys. The calculations employ the full-potential linearized augmented plane wave. The exchange-correlations are treated within the generalized gradient approximation of Perdew–Burke and Ernzerhof (GGA-PBE). The electronic structure calculations show that these compounds exhibit a gap in the minority states band and are clearly half-metallic ferromagnets, with the exception of the CoRhMnAl and CoRhMnGa, which are simple ferromagnets that are nearly half metallic in nature. The CoRhMnGe and CoRhMnSi compounds and their magnetic moments are in reasonable agreement with the Slater-Pauling rule, which indicates the half metallicity and high spin polarization for these compounds. At the pressure transitions, these compounds undergo a structural phase transition from the Y-type I → Y-type II phase. We have determined the elastic constants C{sub 11}, C{sub 12} and C{sub 44} and their pressure dependence, which have not previously been established experimentally or theoretically. - Highlights: • Based on DFT calculations, CoRhMnZ (Z = Al, Ga, Ge and Si) Heusler alloys were investigated. • The magnetic phase stability was determined from the total energy calculations. • The mechanical properties were investigated.

  17. Structural and electronic properties of Cu2Q and CuQ (Q = O, S, Se, and Te) studied by first-principles calculations

    Science.gov (United States)

    Zhao, Ting; Wang, Yu-An; Zhao, Zong-Yan; Liu, Qiang; Liu, Qing-Ju

    2018-01-01

    In order to explore the similarity, difference, and tendency of binary copper-based chalcogenides, the crystal structure, electronic structure, and optical properties of eight compounds of Cu2Q and CuQ (Q = O, S, Se, and Te) have been calculated by density functional theory with HSE06 method. According to the calculated results, the electronic structure and optical properties of Cu2Q and CuQ present certain similarities and tendencies, with the increase of atomic number of Q elements: the interactions between Cu-Q, Cu-Cu, and Q-Q are gradually enhancing; the value of band gap is gradually decreasing, due to the down-shifting of Cu-4p states; the covalent feature of Cu atoms is gradually strengthening, while their ionic feature is gradually weakening; the absorption coefficient in the visible-light region is also increasing. On the other hand, some differences can be found, owing to the different crystal structure and component, for example: CuO presents the characteristics of multi-band gap, which is very favorable to absorb infrared-light; the electron transfer in CuQ is stronger than that in Cu2Q; the absorption peaks and intensity are very strong in the ultraviolet-light region and infrared-light region. The findings in the present work will help to understand the underlying physical mechanism of binary copper-based chalcogenides, and available to design novel copper-based chalcogenides photo-electronics materials and devices.

  18. Calculations on thirteen Λ–S states of PO radical: Electronic structure, spectroscopy and spin–orbit coupling

    International Nuclear Information System (INIS)

    Liu, Hui; Shi, Deheng; Sun, Jinfeng; Zhu, Zunlue

    2013-01-01

    This paper presents the potential energy curves (PECs) of X 2 Π, B 2 Σ + , B′ 2 Π, C 2 Σ − , C′ 2 Δ, 3 2 Π, a 4 Π, b 4 Σ − , 1 4 Δ, 2 4 Δ, 1 4 Σ + , 1 6 Σ + and 1 6 Π Λ–S states and the PECs of 16 Ω states generated from the eight bound Λ–S states of PO radical. All the PECs are calculated by the CASSCF method, which is followed by the internally contracted MRCI approach with the Davidson modification. The spin–orbit coupling is included by the state interaction approach with the Breit–Pauli Hamiltonian. The convergent behavior is observed and discussed with respect to the correlation-consistent basis set and level of theory. The effect on the energy splitting by core-electron correlations is studied. To improve the quality of PECs, core-valence correlation corrections are included by a cc-pCVTZ basis set. Scalar relativistic correction calculations are made by the third-order Douglas–Kroll Hamiltonian approximation at the level of a cc-pV5Z basis set. All the PECs are extrapolated to the complete basis set limit. With these PECs, the spectroscopic parameters of 10 Λ–S and 16 Ω bound states are evaluated. The vibrational manifolds of the first 16 vibrational states are evaluated for each Λ–S and Ω state of non-rotation radical. With the PECs obtained by the MRCI+Q/CV+DK+56+SO calculations, the SO coupling splitting energy of X 2 Π Λ–S state is determined as 225.18 cm −1 , which agrees well with the measurements of 224.17 cm −1 . Moreover, other spectroscopic parameters and molecular constants calculated here are also in excellent agreement with the available measurements. It shows that the spectroscopic parameters and molecular constants reported here can be expected to be reliable predicted ones. -- Highlights: ► Convergent behavior is observed with respect to the basis set and level of theory. ► Effect on the PECs by core-valence correlation and relativistic corrections is included. ► PECs are extrapolated

  19. Electronic, elastic, thermodynamic properties and structure disorder of {gamma}-AlON solid solution from ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Yuezhong, E-mail: wyzphysics@163.com [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Tianjin Jinhang Institute of Technical Physics, Tianjin 300192 (China); Lu, Tiecheng, E-mail: lutiecheng@scu.edu.cn [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); International Center for Material Physics, Chinese Academy of Sciences, Shenyang 110015 (China); Zhang, Rongshi [Tianjin Jinhang Institute of Technical Physics, Tianjin 300192 (China); Jiang, Shengli; Qi, Jianqi; Wang, Ying [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); Chen, Qingyun [Department of Physics and Key Laboratory for Radiation Physics and Technology of Ministry of Education, Sichuan University, Chengdu 610064 (China); National Defense Key Discipline Laboratory of Nuclear Waste and Environmental Safety, Southwest University of Science and Technology, Mianyang 621010 (China); Miao, Naihua [Physique Theorique des Materiaux, Universite de Liege, Sart Tilman B-4000 (Belgium); He, Duanwei [Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610064 (China)

    2013-01-25

    Highlights: Black-Right-Pointing-Pointer We reassess the chemical bonding character of {gamma}-AlON which shows strong ionicity. Black-Right-Pointing-Pointer {gamma}-AlON single-crystals exhibit highly elastic anisotropy. Black-Right-Pointing-Pointer The thermodynamic properties are investigated in a wider temperature/pressure range. Black-Right-Pointing-Pointer {gamma}-AlON is an O/N partially disordered structure. - Abstract: Spinel aluminium oxynitride ({gamma}-AlON), as a kind of transparent ceramic material expectable, is studied using the ab initio density functional method, in terms of electronic, elastic, thermodynamic properties and structure disorder. The results show that {gamma}-AlON exhibits strong ionicity, as quantitatively expressed by (Al{sub O}{sup 2.43+}){sub 15}(Al{sub T}{sup 2.41+}){sub 8}(O{sup 1.64-}){sub 27}(N{sup 2.27-}){sub 5} from our reassessment of the ionic character. We summarize and speculate that the considered oxynitride single-crystals exhibit highly elastic anisotropy. The interpretation of the thermodynamic properties of {gamma}-AlON according to quasi-harmonic Debye model confirm the available experiments and are extended to a wider temperature/pressure range. This material holds high elastic strength under extreme environments, where dB/dT absolute value is less than 0.03 GPa/K, independent of the pressure. Finally, we study the O/N structure disorder character of {gamma}-AlON solid solution by investigating nine possible crystal structures. It is found that {gamma}-AlON should be partially disordered, and in fact, the O/N ordering has a significant effect on the properties.

  20. Electronic, elastic, thermodynamic properties and structure disorder of γ-AlON solid solution from ab initio calculations

    International Nuclear Information System (INIS)

    Wang, Yuezhong; Lu, Tiecheng; Zhang, Rongshi; Jiang, Shengli; Qi, Jianqi; Wang, Ying; Chen, Qingyun; Miao, Naihua; He, Duanwei

    2013-01-01

    Highlights: ► We reassess the chemical bonding character of γ-AlON which shows strong ionicity. ► γ-AlON single-crystals exhibit highly elastic anisotropy. ► The thermodynamic properties are investigated in a wider temperature/pressure range. ► γ-AlON is an O/N partially disordered structure. - Abstract: Spinel aluminium oxynitride (γ-AlON), as a kind of transparent ceramic material expectable, is studied using the ab initio density functional method, in terms of electronic, elastic, thermodynamic properties and structure disorder. The results show that γ-AlON exhibits strong ionicity, as quantitatively expressed by (Al O 2.43+ ) 15 (Al T 2.41+ ) 8 (O 1.64- ) 27 (N 2.27- ) 5 from our reassessment of the ionic character. We summarize and speculate that the considered oxynitride single-crystals exhibit highly elastic anisotropy. The interpretation of the thermodynamic properties of γ-AlON according to quasi-harmonic Debye model confirm the available experiments and are extended to a wider temperature/pressure range. This material holds high elastic strength under extreme environments, where dB/dT absolute value is less than 0.03 GPa/K, independent of the pressure. Finally, we study the O/N structure disorder character of γ-AlON solid solution by investigating nine possible crystal structures. It is found that γ-AlON should be partially disordered, and in fact, the O/N ordering has a significant effect on the properties.

  1. Hydrogen insertion effects on the electronic structure of equiatomic MgNi traced by ab initio calculations

    Energy Technology Data Exchange (ETDEWEB)

    Matar, Samir F. [CNRS, ICMCB, UPR 9048, Pessac (France); Bordeaux Univ., Pessac (France). ICMCB, UPR 9048; Al Alam, Adel F.; Ouaini, Naim [Univ. Saint Esprit de Kaslik (USEK), Jounieh (Lebanon). URA GREVE, CSR-USEK

    2013-01-15

    For equiatomic MgNi which can be hydrogenated up to the composition MgNiH{sub 1.6} at an absorption/desorption temperature of 200 C, the effects of hydrogen absorption are approached with the model structures MgNiH, MgNiH{sub 2} and MgNiH{sub 3}. From full geometry optimization and calculated cohesive energies obtained within DFT, the MgNiH{sub 2} composition close to the experimental limit is identified as most stable. Charge density analysis shows an increasingly covalent character of hydrogen: MgNiH(H{sup -0.67}) {yields} MgNiH{sub 2}(H{sup -0.63}) {yields} MgNiH{sub 3}(H{sup -0.55}). While Mg-Ni bonding prevails in MgNi and hydrogenated model phases, extra itinerant low-energy Ni states appear when hydrogen is introduced signaling Ni-H bonding which prevails over Mg-H as evidenced from total energy calculations and chemical bonding analyses. (orig.)

  2. Electronic structures of spinterface for thiophene molecule adsorbed at Co, Fe, and Ni electrode: First principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Cai, Linlin; Tian, Yanli; Yuan, Xiaobo; Hu, Guichao; Ren, Junfeng, E-mail: renjf@sdnu.edu.cn

    2016-12-15

    Highlights: • Thiophene molecule could be spin polarized when adsorbed at Co(001), Fe(100), and Ni(111) surfaces. • The biggest spin polarization will be obtained when the thiophene molecule adsorbed at the Fe(100) surface. • The spin polarization is originated from the interfacial orbital hybridizations between the 3d orbital of ferromagnetic electrodes and the 2p orbital of the thiophene molecule. - Abstract: First principles calculations are adopted to study the spin polarization properties of thiophene molecule which adsorbed at the Co, Fe, and Ni electrode surfaces. The density of states, spin-polarized density distributions as well as the differential charge density distributions are obtained. It is found that the p orbital of the thiophene molecule will interact with the d orbital of the ferromagnetic electrodes, which will generate new spin coupling states and lead to obvious spin polarization in the thiophene molecule. Different electrodes induce different spin polarization properties, and in which the Fe electrode will bring the biggest spin polarization of the thiophene molecule. People can selectively and efficiently inject spin polarized electrons into molecules by choosing suitable ferromagnetic electrodes in organic spintronic devices.

  3. Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations.

    Science.gov (United States)

    Bork, Nicolai; Du, Lin; Kjaergaard, Henrik G

    2014-02-27

    Models of atmospheric aerosol formation are dependent on accurate Gibbs free binding energies (ΔG°) of gaseous acids and bases, but for most acid–base pairs, only ab initio data are available. We report a combined experimental and theoretical study of the gaseous molecular complex of dimethylsulfide (DMS) and HCl. On the basis of infrared spectroscopy and anharmonic local mode calculations, we determine ΔG(295K)° to be between 6.2 and 11.1 kJ mol(–1). We test the performance of MP2 and five often used DFT functionals with respect to this result. M06-2X performs the best, but also the MP2 prediction is within the experimental range. We find that coupled cluster corrections to the electronic energy improves ΔG° estimates if and only if triple excitations are included. These estimates may be further improved by applying vibrational scaling factors to account for anharmonicity. Hereby, all but the PW91 based predictions are within the experimental range.

  4. Failure of the Hume-Rothery stabilization mechanism in the Ag5Li8 gamma-brass studied by first-principles FLAPW electronic structure calculations

    International Nuclear Information System (INIS)

    Mizutani, U; Asahi, R; Noritake, T; Sato, H; Takeuchi, T

    2008-01-01

    The first-principles FLAPW (full potential linearized augmented plane wave) electronic structure calculations were performed for the Ag 5 Li 8 gamma-brass, which contains 52 atoms in a unit cell and has been known for many years as one of the most structurally complex alloy phases. The calculations were also made for its neighboring phase AgLi B2 compound. The main objective in the present work is to examine if the Ag 5 Li 8 gamma-brass is stabilized at the particular electrons per atom ratio e/a = 21/13 in the same way as some other gamma-brasses like Cu 5 Zn 8 and Cu 9 Al 4 , obeying the Hume-Rothery electron concentration rule. For this purpose, the e/a value for the Ag 5 Li 8 gamma-brass as well as the AgLi B2 compound was first determined by means of the FLAPW-Fourier method we have developed. It proved that both the gamma-brass and the B2 compound possess an e/a value equal to unity instead of 21/13. Moreover, we could demonstrate why the Hume-Rothery stabilization mechanism fails for the Ag 5 Li 8 gamma-brass and proposed a new stability mechanism, in which the unique gamma-brass structure can effectively lower the band-structure energy by forming heavily populated bonding states near the bottom of the Ag-4d band

  5. Structural, phase stability, electronic, elastic properties and hardness of IrN{sub 2} and zinc blende IrN: First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Zhou, Zhaobo [Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China); Zhou, Xiaolong, E-mail: kmzxlong@163.com [Key Laboratory of Advanced Materials of Yunnan Province & Key Laboratory of Advanced Materials of Non-Ferrous and Precious Rare Metals Ministry of Education, Kunming University of Science and Technology, Kunming 650093 (China); Zhang, Kunhua [State Key Laboratory of Rare Precious Metals Comprehensive Utilization of New Technologies, Kunming Institute of Precious Metals, Kunming 650106 (China)

    2016-12-15

    First-principle calculations were performed to investigate the structural, phase stability, electronic, elastic properties and hardness of monoclinic structure IrN{sub 2} (m-IrN{sub 2}), orthorhombic structure IrN{sub 2} (o-IrN{sub 2}) and zinc blende structure IrN (ZB IrN). The results show us that only m-IrN{sub 2} is both thermodynamic and dynamic stability. The calculated band structure and density of states (DOS) curves indicate that o-IrN{sub 2} and ZB Ir-N compounds we calculated have metallic behavior while m-IrN{sub 2} has a small band gap of ~0.3 eV, and exist a common hybridization between Ir-5d and N-2p states, which forming covalent bonding between Ir and N atoms. The difference charge density reveals the electron transfer from Ir atom to N atom for three Ir-N compounds, which forming strong directional covalent bonds. Notable, a strong N-N bond appeared in m-IrN{sub 2} and o-IrN{sub 2}. The ratio of bulk to shear modulus (B/G) indicate that three Ir-N compounds we calculated are ductile, and ZB IrN possesses a better ductility than two types IrN{sub 2}. m-IrN{sub 2} has highest Debye temperature (736 K), illustrating it possesses strongest covalent bonding. The hardness of three Ir-N compounds were also calculated, and the results reveal that m-IrN{sub 2} (18.23 GPa) and o-IrN{sub 2} (18.02 GPa) are ultraincompressible while ZB IrN has a negative value, which may be attributed to phase transition at ca. 1.98 GPa.

  6. Full-potential calculations of structural, elastic and electronic properties of MgAl2O4 and ZnAl2O4 compounds

    International Nuclear Information System (INIS)

    Khenata, R.; Sahnoun, M.; Baltache, H.; Rerat, M.; Reshak, Ali H.; Al-Douri, Y.; Bouhafs, B.

    2005-01-01

    Theoretical studies of structural, elastic and electronic properties of spinel MgAl 2 O 4 and ZnAl 2 O 4 oxides are presented, using the full-potential linear augmented plane wave (FP-LAPW) method as implemented in the WIEN97 code. In this approach the local density approximation (LDA) is used for the exchange-correlation (XC) potential. Results are given for lattice constant, bulk modulus, and its pressure derivative. The band structure, density of states, pressure coefficients of energy gaps and elastic constants are also given. We present a detailed comparison with available experimental data and previous calculations. Good agreement is found

  7. Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations

    KAUST Repository

    Harb, Moussab

    2013-08-29

    Density functional theory (DFT) and density functional perturbation theory (DFPT) were applied to study the structural, electronic, and optical properties of a (Na2-xCux)Ta4O11 solid solution to accurately calculate the band gap and to predict the optical transitions in these materials using the screened coulomb hybrid (HSE06) exchange-correlation formalism. The calculated density of states showed excellent agreement with UV-vis diffuse reflectance spectra predicting a significant red-shift of the band gap from 4.58 eV (calculated 4.94 eV) to 2.76 eV (calculated 2.60 eV) as copper content increased from 0 to 83.3%. The band gap narrowing in these materials, compared to Na2Ta4O11, results from the incorporation of new occupied electronic states, which are strongly localized on the Cu 3d orbitals, and is located within 2.16-2.34 eV just above the valence band of Na2Ta4O11. These new occupied states, however, possess an electronic character localized on Cu, which makes hole mobility limited in the semiconductor. © 2013 American Chemical Society.

  8. Electronic structure calculations and optical properties of a new organic-inorganic luminescent perovskite: (C9H19NH3)2PbI2Br2

    International Nuclear Information System (INIS)

    Abid, H.; Samet, A.; Dammak, T.; Mlayah, A.; Hlil, E.K.; Abid, Y.

    2011-01-01

    (C 9 H 19 NH 3 ) 2 PbI 2 Br 2 compound is a new crystal belonging to the large hybrid organic-inorganic perovskites compounds family. Optical properties are investigated by optical absorption UV-visible and photoluminescence (PL) techniques. Bands to band absorption peak at 2.44 eV as well as an extremely strong yellow-green photoluminescence emission at 2.17 eV is observed at room temperature. First principle calculations based on the DFT and FLAPW methods combined with LDA approximation are performed as well. Density of state close to the gap is presented and discussed in terms of optical absorption and photoluminescence experimental results. The perfect agreement between experimental data and electronic structure calculations is highlighted. - Highlights: → (C 9 H 19 NH 3 ) 2 PbI 2 Br 2 compound is a new crystal with strong yellow-green PL emission at 2.17 eV. → Calculations based on DFT and FLAPW method combined with LDA approximation are performed. → Gap, optical transitions and exciton presence were predicted from density of states. → Agreement between experimental data and electronic structure calculations.

  9. Structural, mechanical and electronic properties of OsTM and TMOs{sub 2} (TM = Ti, Zr and Hf): First-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Qi-Jun, E-mail: qijunliu@home.swjtu.edu.cn [Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Zhang, Ning-Chao; Liu, Fu-Sheng [Bond and Band Engineering Group, Institute of High Temperature and High Pressure Physics, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, Sichuan 610031 (China); Liu, Zheng-Tang [State Key Laboratory of Solidification Processing, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072 (China)

    2014-03-15

    Highlights: • OsTM and TMOs{sub 2} compounds have no superhard character. • These compounds are mechanically stable and behave in ductile manner. • OsTM has a mixture of covalent-ionic and metallic character. -- Abstract: The first-principles calculations have been performed to study the structural, elastic, mechanical and electronic properties of cubic OsTM (TM = Ti, Zr, and Hf) and hexagonal TMOs{sub 2} compounds. The calculated structural parameters are in good agreement with the available experimental data. To the best of our knowledge, the elastic constants of OsTM and TMOs{sub 2} compounds have been obtained for the first time. The calculated elastic and mechanical properties show that these compounds have no superhard character. These compounds are mechanically stable and behave in ductile manner. The electronic band structures and densities of states of OsTM and TMOs{sub 2} compounds have been analysed. OsTM has a mixture of covalent-ionic and metallic character, and TMOs{sub 2} has strong metallic nature.

  10. Half-metallicity and electronic structures for carbon-doped group III-nitrides: Calculated with a modified Becke-Johnson potential

    Science.gov (United States)

    Fan, Shuai-wei; Wang, Ri-gao; Xu, Pemg

    2016-09-01

    The electronic structures and magnetism for carbon-doped group III-nitrides are investigated by utilizing the first principle method with the modified Becke-Johnson potential. Calculations show that carbon substituting cations (anions) would induce the group III-nitrides to be paramagnetic metals (half-metallic ferromagnets). Single carbon substituting nitrogen could produce 1.00μB magnetic moment. Electronic structures indicate that the carriers-mediated double-exchange interaction plays a crucial role in forming the ferromagnetism. Based on the mean-field theory, the Curie temperature for carbon-doped group III-nitrides would be above the room temperature. Negative chemical pair interactions imply that carbon dopants tend to form clustering distribution in group III-nitrides. The nitrogen vacancy would make the carbon-doped group III-nitrides lose the half-metallic ferromagnetism.

  11. Electronic structure, magnetism, and exchange integrals in transition-metal oxides: Role of the spin polarization of the functional in DFT+U calculations

    Science.gov (United States)

    Keshavarz, Samara; Schött, Johan; Millis, Andrew J.; Kvashnin, Yaroslav O.

    2018-05-01

    Density functional theory augmented with Hubbard-U corrections (DFT+U ) is currently one of the most widely used methods for first-principles electronic structure modeling of insulating transition-metal oxides (TMOs). Since U is relatively large compared to bandwidths, the magnetic excitations in TMOs are expected to be well described by a Heisenberg model. However, in practice the calculated exchange parameters Ji j depend on the magnetic configuration from which they are extracted and on the functional used to compute them. In this work we investigate how the spin polarization dependence of the underlying exchange-correlation functional influences the calculated magnetic exchange constants of TMOs. We perform a systematic study of the predictions of calculations based on the local density approximation plus U (LDA+U ) and the local spin density approximation plus U (LSDA+U ) for the electronic structures, total energies, and magnetic exchange interactions Ji j extracted from ferromagnetic (FM) and antiferromagnetic (AFM) configurations of several transition-metal oxide materials. We report that for realistic choices of Hubbard U and Hund's J parameters, LSDA+U and LDA+U calculations result in different values of the magnetic exchange constants and band gap. The dependence of the band gap on the magnetic configuration is stronger in LDA+U than in LSDA+U and we argue that this is the main reason why the configuration dependence of Ji j is found to be systematically more pronounced in LDA+U than in LSDA+U calculations. We report a very good correspondence between the computed total energies and the parametrized Heisenberg model for LDA+U calculations, but not for LSDA+U , suggesting that LDA+U is a more appropriate method for estimating exchange interactions.

  12. Ab initio calculation of the electronic structures of the 7∑+ ground and A 7Π and a 5∑+ excited states of MnH

    Science.gov (United States)

    Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

    2009-04-01

    Electronic structures and molecular constants of the ground ∑7+ and low-lying A 7Π and a ∑5+ electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C∞v symmetry using Slater-type basis sets. To correctly describe the ∑7+ electronic ground state, X ∑7+, at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B ∑7+ excited state. The A 7Π and a ∑5+ states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X ∑7+, A 7Π, and a ∑5+ states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., re and ωe of these states and excitation energy from the X ∑7+ state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

  13. Ab initio calculation of the electronic structures of the (7)Sigma+ ground and A (7)Pi and a (5)Sigma+ excited states of MnH.

    Science.gov (United States)

    Tomonari, Mutsumi; Nagashima, Umpei; Hirano, Tsuneo

    2009-04-21

    Electronic structures and molecular constants of the ground (7)Sigma(+) and low-lying A (7)Pi and a (5)Sigma(+) electronic excited states of the MnH molecule were studied by multireference single and double excitation configuration interaction (MR-SDCI) with Davidson's correction (+Q) calculations under exact C(infinity v) symmetry using Slater-type basis sets. To correctly describe the (7)Sigma(+) electronic ground state, X (7)Sigma(+), at the MR-SDCI+Q calculation, we employed a large number of reference configurations in terms of the state-averaged complete active space self-consistent field (CASSCF) orbitals, taking into account the contribution from the B (7)Sigma(+) excited state. The A (7)Pi and a (5)Sigma(+) states can well be described by the MR-SDCI wave functions based on the CASSCF orbitals obtained for the lowest state only. In the MR-SDCI+Q, calculations of the X (7)Sigma(+), A (7)Pi, and a (5)Sigma(+) states required 16, 7, and 17 reference configurations, respectively. Molecular constants, i.e., r(e) and omega(e) of these states and excitation energy from the X (7)Sigma(+) state, obtained at the MR-SDCI+Q level, showed a good agreement with experimental values. The small remaining differences may be accounted for by taking relativistic effects into account.

  14. Broyden's method in nuclear structure calculations

    International Nuclear Information System (INIS)

    Baran, Andrzej; Bulgac, Aurel; Forbes, Michael McNeil; Hagen, Gaute; Nazarewicz, Witold; Schunck, Nicolas; Stoitsov, Mario V.

    2008-01-01

    Broyden's method, widely used in quantum chemistry electronic-structure calculations for the numerical solution of nonlinear equations in many variables, is applied in the context of the nuclear many-body problem. Examples include the unitary gas problem, the nuclear density functional theory with Skyrme functionals, and the nuclear coupled-cluster theory. The stability of the method, its ease of use, and its rapid convergence rates make Broyden's method a tool of choice for large-scale nuclear structure calculations

  15. Electronic structure of silicene

    International Nuclear Information System (INIS)

    Voon, L. C. Lew Yan

    2015-01-01

    In this topical review, we discuss the electronic structure of free-standing silicene by comparing results obtained using different theoretical methods. Silicene is a single atomic layer of silicon similar to graphene. The interest in silicene is the same as for graphene, in being two-dimensional and possessing a Dirac cone. One advantage of silicene is due to its compatibility with current silicon electronics. Both empirical and first-principles techniques have been used to study the electronic properties of silicene. We will provide a brief overview of the parameter space for first-principles calculations. However, since the theory is standard, no extensive discussion will be included. Instead, we will emphasize what empirical methods can provide to such investigations and the current state of these theories. Finally, we will review the properties computed using both types of theories for free-standing silicene, with emphasis on areas where we have contributed. Comparisons to graphene is provided throughout. (topical review)

  16. Study by electronic structure calculations of the radiation damage in the UO2 nuclear fuel: behaviour of the point defects and fission gases

    International Nuclear Information System (INIS)

    Vathonne, Emerson

    2014-01-01

    Uranium dioxide (UO 2 ) is worldwide the most widely used fuel in nuclear plants in the world and in particular in pressurized water reactors (PWR). In-pile the fission of uranium nuclei creates fission products and point defects in the fuel. The understanding of the evolution of these radiation damages requires a multi-scale modelling approach of the nuclear fuel, from the scale of the pellet to the atomic scale. We used an electronic structure calculation method based on the density functional theory (DFT) to model radiation damage in UO 2 at the atomic scale. A Hubbard-type Coulomb interaction term is added to the standard DFT formalism to take into account the strong correlations of the 5f electrons in UO 2 . This method is used to study point defects with various charge states and the incorporation and diffusion of krypton in uranium dioxide. This study allowed us to obtain essential data for higher scale models but also to interpret experimental results. In parallel of this study, three ways to improve the state of the art of electronic structure calculations of UO 2 have been explored: the consideration of the spin-orbit coupling neglected in current point defect calculations, the application of functionals allowing one to take into account the non-local interactions such as van der Waals interactions important for rare gases and the use of the Dynamical Mean Field Theory combined to the DFT method in order to take into account the dynamical effects in the 5f electron correlations. (author) [fr

  17. Comparison of the Koster-Slater and the equation-of-motion method for calculation of the electronic structure of defects in compound semiconductors

    International Nuclear Information System (INIS)

    Tit, N.; Halley, J.W.

    1992-01-01

    Traditional methods of calculating the electronic structure of defects in semiconductors rely on matrix-diagonalization methods which use the unperturbed crystalline wave functions as a basis. Equation-of-motion (EOM) methods, on the other hand, give excellent results with strong disorder and many defects and make no use of the basis of unperturbed wave functions, but require self-averaging properties of the wave functions which appear superficially to make them unsuitable for study of local properties. We show here that EOM methods are better than traditional methods for calculating the electronic structure of essentially any finite-range impurity potential. The reason is basically that the numerical cost of the traditional Green's-function methods grows approximately as R 7 o/Iper sitet/P, where R is the range of the potential, whereas the cost of the EOM methods per site is independent of the range of the potential. Our detailed calculations on a model of an oxygen vacancy in rutile TiO 2 show that a crossover occurs very soon, so that equation-of-motion methods are better than the traditional ones in the case of potentials of realistic range

  18. First-principles calculation of the structural, electronic, elastic, and optical properties of sulfur-doping ε -GaSe crystal

    International Nuclear Information System (INIS)

    Huang Chang-Bao; Wu Hai-Xin; Ni You-Bao; Wang Zhen-You; Qi Ming; Zhang Chun-Li

    2016-01-01

    The structural, electronic, mechanical properties, and frequency-dependent refractive indexes of GaSe 1–x S x (x = 0, 0.25, and 1) are studied by using the first-principles pseudopotential method within density functional theory. The calculated results demonstrate the relationships between intralayer structure and elastic modulus in GaSe 1–x S x (x = 0, 0.25, and 1). Doping of ε -GaSe with S strengthens the Ga– X bonds and increases its elastic moduli of C 11 and C 66 . Born effective charge analysis provides an explanation for the modification of cleavage properties about the doping of ε -GaSe with S. The calculated results of band gaps suggest that the distance between intralayer atom and substitution of S Se , rather than interlayer force, is a key factor influencing the electronic exciton energy of the layer semiconductor. The calculated refractive indexes indicate that the doping of ε -GaSe with S reduces its refractive index and increases its birefringence. (paper)

  19. A systematic theoretical study of the electronic structures of porphyrin dimers: DFT and TD-DFT calculations on diporphyrins linked by ethane, ethene, ethyne, imine, and azo bridges.

    Science.gov (United States)

    Rintoul, Llew; Harper, Shannon R; Arnold, Dennis P

    2013-11-21

    Theoretical calculations of the geometries, electronic structures and electronic absorption spectra of a series of covalently-linked porphyrin dimers are reported. The diporphyrins comprise 5,10,15-triphenylporphyrinatozinc(II) (ZnTriPP) units linked through the meso carbons by two-atom bridges, namely 1,2-ethanediyl (1), trans-1,2-ethenediyl (2), ethynediyl (3), 1,2-iminomethenediyl (4), and transdiazenediyl (5). The structures were optimised in toluene solvent by Density Functional Theory (DFT), using the integral equation formalism variant of the polarizable continuum model. The calculations were performed using the B3LYP functional and the 6-31G(d,p) basis set. The complete molecules were modelled, with no substitution of smaller groups on the periphery. In parallel, the compounds 2–5 were prepared by known or novel synthetic routes, to enable comparisons of experimental electronic absorption spectra with those calculated using time dependent-DFT at the same level of theory. As the ethane dimer 1 is not yet synthetically accessible, the model monomer meso-2-phenylethylZnTriPP was used for comparisons with the theoretical predictions. The results form a self-consistent set, enabling for the first time legitimate comparisons of the electronic structures of the series, especially regarding the degree to which the porphyrin p-systems interact by conjugation across the bridges. The theoretical calculations of the electronic transitions match the observed spectra in toluene to a remarkable degree, especially with respect to the peak maximum of the Q band, which represents to a large degree the energy of the HOMO–LUMO transition. The imine 4 is intrinsically polar due to the asymmetric bridge, and the HOMO is located almost exclusively on the ZnTriPP unit attached to the nitrogen of the imine, and the LUMO on the C-attached ring. Thus the Q-band transition is mapped as a comprehensive charge-transfer from the former ring to the latter. This may have consequences

  20. Structural, mechanical, and electronic properties of TaB2, TaB, IrB2, and IrB: First-principle calculations

    International Nuclear Information System (INIS)

    Zhao Wenjie; Wang Yuanxu

    2009-01-01

    First-principle calculations were performed to investigate the structural, elastic, and electronic properties of TaB 2 , TaB, IrB 2 , and IrB. The calculated equilibrium structural parameters, shear modulus, and Young's modulus of TaB 2 are well consistent with the available experimental data, and TaB 2 with P6/mmm space group has stronger directional bonding between ions than WB 2 , OsB 2 , IrN 2 , and PtN 2 . For TaB 2 , the hexagonal P6/mmm structure is more stable than the orthorhombic Pmmn one, while for IrB 2 the orthorhombic Pmmn structure is the most stable one. The high shear modulus of P6/mmm phase TaB 2 is mainly due to the strong covalent π-bonding of B-hexagon in the (0001) plane. Such a B-hexagon network can strongly resist against an applied [112-bar0] (0001) shear deformation. Correlation between the hardness and the elastic constants of TaB 2 was discussed. The band structure shows that P6/mmm phase TaB 2 and Pmmn phase IrB 2 are both metallic. The calculations show that both TaB and IrB are elastically stable with the hexagonal P6 3 /mmc structure. - Elastic constant c 44 of TaB 2 is calculated to be 235 GPa. This value is exceptionally high, exceeding those of WB 2 , OsB 2 , WB 4 , OsN 2 , IrN 2 , and PtN 2 .

  1. Electron and bremsstrahlung penetration and dose calculation

    Science.gov (United States)

    Watts, J. W., Jr.; Burrell, M. O.

    1972-01-01

    Various techniques for the calculation of electron and bremsstrahlung dose deposition are described. Energy deposition, transmission, and reflection coefficients for electrons incident on plane slabs are presented, and methods for their use in electron dose calculations were developed. A method using the straight-ahead approximation was also developed, and the various methods were compared and found to be in good agreement. Both accurate and approximate methods of calculating bremsstrahlung dose were derived and compared. Approximation is found to give a good estimate of dose where the electron spectrum falls off exponentially with energy.

  2. The effects of surface bond relaxation on electronic structure of Sb{sub 2}Te{sub 3} nano-films by first-principles calculation

    Energy Technology Data Exchange (ETDEWEB)

    Li, C., E-mail: canli1983@gmail.com; Zhao, Y. F.; Fu, C. X.; Gong, Y. Y. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); Chi, B. Q. [College of Modem Science and Technology, Jiliang University, Hangzhou, 310018 (China); Sun, C. Q. [Center for Coordination Bond Engineering, School of Materials Science and Engineering, China Jiliang University (China); School of Electrical and Electronic Engineering, Nanyang Technological University, 639798 (Singapore)

    2014-10-15

    The effects of vertical compressive stress on Sb{sub 2}Te{sub 3} nano-films have been investigated by the first principles calculation, including stability, electronic structure, crystal structure, and bond order. It is found that the band gap of nano-film is sensitive to the stress in Sb{sub 2}Te{sub 3} nano-film and the critical thickness increases under compressive stress. The band gap and band order of Sb{sub 2}Te{sub 3} film has been affected collectively by the surface and internal crystal structures, the contraction ratio between surface bond length of nano-film and the corresponding bond length of bulk decides the band order of Sb{sub 2}Te{sub 3} film.

  3. Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations

    International Nuclear Information System (INIS)

    Nabok, Dmitrii; Puschnig, Peter; Ambrosch-Draxl, Claudia; Werzer, Oliver; Resel, Roland; Smilgies, Detlef-M.

    2007-01-01

    Combined experimental and theoretical investigations on thin films of pentacene are performed in order to determine the structure of the pentacene thin film phase. Grazing incidence x-ray diffraction is used for studying a pentacene thin film with a nominal thickness of 180 nm. The crystal structure is found to exhibit the lattice parameters a=0.592 nm, b=0.754 nm, c=1.563 nm, α=81.5 deg. , β=87.2 deg. , and γ=89.9 deg. . These crystallographic unit cell dimensions are used as the only input parameters for ab initio total-energy calculations within the framework of density functional theory revealing the molecular packing within the crystal structure. Moreover, we calculate the electronic band structure of the thin film phase and compare it to that of the bulk phase. We find the intermolecular bandwidths of the thin film phase to be significantly larger compared to the bulk structure, e.g., the valence bandwidth is twice as large. This remarkable effect is traced back to an enhanced intermolecular π-π overlap due to the upright standing molecules in the thin film phase

  4. Identification and characterization of the HCl-DMS gas phase molecular complex via infrared spectroscopy and electronic structure calculations

    DEFF Research Database (Denmark)

    Bork, Nicolai Christian; Du, Lin; Kjærgaard, Henrik Grum

    2014-01-01

    prediction is within the experimental range. We find that coupled cluster corrections to the electronic energy improves ΔG° estimates if and only if triple excitations are included. These estimates may be further improved by applying vibrational scaling factors to account for anharmonicity. Hereby, all...

  5. Vibrational, structural and electronic properties investigation by DFT calculations and molecular docking studies with DNA topoisomerase II of strychnobrasiline type alkaloids: A theoretical approach for potentially bioactive molecules

    Science.gov (United States)

    Costa, Renyer A.; Oliveira, Kelson M. T.; Costa, Emmanoel Vilaça; Pinheiro, Maria L. B.

    2017-10-01

    A combined experimental and theoretical DFT study of the structural, vibrational and electronic properties of strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline is presented using the Becke three-parameter Lee-Yang-Parr function (B3LYP) and 6-311G(2d,p) basis set. The theoretical geometry optimization data were compared with the X-ray data for a similar structure in the associated literature, showing close values. The calculated HOMO-LUMO gap values showed that the presence of substituents in the benzene ring influences the quantum properties which are directly related to the reactive properties. Theoretical UV spectra agreed well with the measured experimental data, with bands assigned. In addition, Natural Bond Orbitals (NBOs), Mapped molecular electrostatic potential surface (MEPS) and NLO calculations were also performed at the same theory level. The theoretical vibrational analysis revealed several characteristic vibrations that may be used as a diagnostic tool for other strychnobrasiline type alkaloids, simplifying their identification and structural characterization. Molecular docking calculations with DNA Topoisomerase II-DNA complex showed binding free energies values of -8.0 and -9.5 kcal/mol for strychnobrasiline and 12-hydroxy-10,11-dimethoxystrychnobrasiline respectively, while for amsacrine, used for the treatment of leukemia, the binding free energy ΔG presented a value of -10.0 kcal/mol, suggesting that strychnobrasiline derivative alkaloids might exhibit an antineoplastic activity.

  6. The Adsorption Geometry and Electronic Structure of Organic Dye Molecule on TiO2(101 Surface from First Principles Calculations

    Directory of Open Access Journals (Sweden)

    Niu Mang

    2017-01-01

    Full Text Available Using density functional theory (DFT, we have investigated the structural and electronic properties of dye-sensitized solar cells (DSSCs comprised of I-doped anatase TiO2(101 surface sensitized with NKX-2554 dye. The calculation results indicate that the cyanoacrylic acid anchoring group in NKX-2554 has a strong binding to the TiO2(101 surface. The dissociative and bidentate bridging type was found to be the most favorable adsorption configuration. On the other hand, the incorporations of I dopant can reduce the band gap of TiO2 photoanode and improve the of NKX-2554 dye, which can improve the visible-light absorption of anatase TiO2 and can also facilitate the electron injection from the dye molecule to the TiO2 substrate. As a result, the I doping can significantly enhance the incident photon-to-current conversion efficiency (IPCE of DSSCs.

  7. Electronic structure of BaFe2As2 as obtained from DFT/ASW first-principles calculations

    KAUST Repository

    Schwingenschlö gl, Udo; Di Paola, Cono

    2010-01-01

    We use ab-initio calculations based on the augmented spherical wave method within density functional theory to study the magnetic ordering and Fermi surface of BaFe2As2, the parent compound of the hole-doped iron pnictide superconductors (K,Ba)Fe2As

  8. Electronic Structure of the Organic Semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from Soft X-ray Spectroscopies and Density Functional Theory Calculations

    Energy Technology Data Exchange (ETDEWEB)

    DeMasi, A.; Piper, L; Zhang, Y; Reid, I; Wang, S; Smith, K; Downes, J; Pelkekis, N; McGuinness, C; Matsuura, A

    2008-01-01

    The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq3) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq3, and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

  9. Electronic structure of the organic semiconductor Alq3 (aluminum tris-8-hydroxyquinoline) from soft x-ray spectroscopies and density functional theory calculations.

    Science.gov (United States)

    DeMasi, A; Piper, L F J; Zhang, Y; Reid, I; Wang, S; Smith, K E; Downes, J E; Peltekis, N; McGuinness, C; Matsuura, A

    2008-12-14

    The element-specific electronic structure of the organic semiconductor aluminum tris-8-hydroxyquinoline (Alq(3)) has been studied using a combination of resonant x-ray emission spectroscopy, x-ray photoelectron spectroscopy, x-ray absorption spectroscopy, and density functional theory (DFT) calculations. Resonant and nonresonant x-ray emission spectroscopy were used to measure directly the carbon, nitrogen and oxygen 2p partial densities of states in Alq(3), and good agreement was found with the results of DFT calculations. Furthermore, resonant x-ray emission at the carbon K-edge is shown to be able to measure the partial density of states associated with individual C sites. Finally, comparison of previous x-ray emission studies and the present data reveal the presence of clear photon-induced damage in the former.

  10. Predicting the equilibrium solubility of solid polycyclic aromatic hydrocarbons and dibenzothiophene using a combination of MOSCED plus molecular simulation or electronic structure calculations

    Science.gov (United States)

    Phifer, Jeremy R.; Cox, Courtney E.; da Silva, Larissa Ferreira; Nogueira, Gabriel Gonçalves; Barbosa, Ana Karolyne Pereira; Ley, Ryan T.; Bozada, Samantha M.; O'Loughlin, Elizabeth J.; Paluch, Andrew S.

    2017-06-01

    Methods to predict the equilibrium solubility of non-electrolyte solids are important for the design of novel separation processes. Here we demonstrate how conventional molecular simulation free energy calculations or electronic structure calculations in a continuum solvent, here SMD or SM8, can be used to predict parameters for the MOdified Separation of Cohesive Energy Density (MOSCED) method. The method is applied to the solutes naphthalene, anthracene, phenanthrene, pyrene and dibenzothiophene, compounds of interested to the petroleum industry and for environmental remediation. Adopting the melting point temperature and enthalpy of fusion of these compounds from experiment, we are able to predict equilibrium solubilities. Comparing to a total of 422 non-aqueous and 193 aqueous experimental solubilities, we find the proposed method is able to well correlate the data. The use of MOSCED is additionally advantageous as it is a solubility parameter-based method useful for intuitive solvent selection and formulation.

  11. Electronic band structure calculations for GaxIn1−xASyP1−y alloys lattice matched to InP

    International Nuclear Information System (INIS)

    Bechiri, A; Benmakhlouf, F; Allouache, H; Bacha, S; Bouarissa, N

    2012-01-01

    A pseudopotential formalism coupled with the virtual crystal approximation are applied to study the effect of compositional disorder upon electronic band structure of cubic Ga x In 1−x As y P 1−y quarternary alloys lattice matched to InP. The effects of compositional variations are properly included in the calculations. Very good agreement is obtained between the calculated values and the available experimental data for the lattice–matched alloy to InP. The absorption at the fundamental optical gaps is found to be direct within a whole range of the y composition whatever the lattice-matching to the substrate of interest. The alloy system Ga x In 1−x As y P 1−y lattice matched to InP is suggested to be suitable for an efficient light emitting device (ELED) material.

  12. Electronic structure and optical properties of Cs2HgCl4: DFT calculations and X-ray photoelectron spectroscopy measurements

    Science.gov (United States)

    Lavrentyev, A. A.; Gabrelian, B. V.; Vu, V. T.; Parasyuk, O. V.; Fedorchuk, A. O.; Khyzhun, O. Y.

    2016-10-01

    A high-quality single crystal of cesium mercury tetrabromide, Cs2HgCl4, was synthesized by using the vertical Bridgman-Stockbarger method and its electronic structure was studied from both experimental and theoretical viewpoints. In particular, X-ray photoelectron spectra were measured for both pristine and Ar+ ion-bombarded Cs2HgCl4 single crystal surfaces. The present XPS measurements indicate that the Cs2HgCl4 single crystal surface is sensitive with respect to Ar+ ion-bombardment: such a treatment changes substantially its elemental stoichiometry. With the aim of exploring total and partial densities of states within the valence band and conduction band regions of the Cs2HgCl4 compound, band-structure calculations based on density functional theory (DFT) using the augmented plane wave + local orbitals (APW + lo) method as incorporated within the WIEN2k package are performed. The calculations indicate that the Cl 3p states are the principal contributors in the upper portion of the valence band, while the Hg 5d and Cs 5p states dominate in its lower portion. In addition, the calculations allow for concluding that the unoccupied Cl p and Hg s states are the main contributors to the bottom of the conduction band. Furthermore, main optical characteristics of Cs2HgCl4, namely dispersion of the absorption coefficient, real and imaginary parts of dielectric function, electron energy-loss spectrum, refractive index, extinction coefficient and optical reflectivity, are elucidated based on the DFT calculations.

  13. Identification of equilibrium and irradiation-induced defects in nuclear ceramics: electronic structure calculations of defect properties and positron annihilation characteristics

    International Nuclear Information System (INIS)

    Wiktor, Julia

    2015-01-01

    During in-pile irradiation the fission of actinide nuclei causes the creation of large amounts of defects, which affect the physical and chemical properties of materials inside the reactor, in particular the fuel and structural materials. Positron annihilation spectroscopy (PAS) can be used to characterize irradiation induced defects, empty or containing fission products. This non-destructive experimental technique involves detecting the radiation generated during electron-positron annihilation in a sample and deducing the properties of the material studied. As positrons get trapped in open volume defects in solids, by measuring their lifetime and momentum distributions of the annihilation radiation, one can obtain information on the open and the chemical environments of the defects. In this work electronic structure calculations of positron annihilation characteristics were performed using two-component density functional theory (TCDFT). To calculate the momentum distributions of the annihilation radiation, we implemented the necessary methods in the open-source ABINIT program. The theoretical results have been used to contribute to the identification of the vacancy defects in two nuclear ceramics, silicon carbide (SiC) and uranium dioxide (UO 2 ). (author) [fr

  14. Application of Ab Initio Electronic Structure Calculations in Construction of Phase Diagrams of Metallic Systems with Complex Phases

    Czech Academy of Sciences Publication Activity Database

    Šob, Mojmír; Kroupa, Aleš; Pavlů, Jana; Vřešťál, Jan

    2009-01-01

    Roč. 150, č. 1 (2009), s. 1-28 ISSN 1012-0394 R&D Projects: GA MŠk OC 147; GA ČR GA106/07/1078 Institutional research plan: CEZ:AV0Z20410507 Keywords : Ab initio calculations * CALPHAD method * Laves phases * sigma phase * ternary systems * super-austenitic steels Subject RIV: BM - Solid Matter Physics ; Magnetism

  15. Lithium doping and vacancy effects on the structural, electronic and magnetic properties of hexagonal boron nitride sheet: A first-principles calculation

    Science.gov (United States)

    Fartab, Dorsa S.; Kordbacheh, Amirhossein Ahmadkhan

    2018-06-01

    The first-principles calculations based on spin-polarized density functional theory is carried out to investigate the structural, electronic and magnetic properties of a hexagonal boron nitride sheet (h-BNS) doped by one or two lithium atom(s). Moreover, a vacancy in the neighborhood of one Li-substituted atom is introduced into the system. All optimized structures indicate significant local deformations with Li atom(s) protruded to the exterior of the sheet. The defects considered at N site are energetically more favorable than their counterpart structures at B site. The spin-polarized impurity states appear within the bandgap region of the pristine h-BNS, which lead to a spontaneous magnetization with the largest magnetic moments of about 2 μB in where a single or two B atom(s) are replaced by Li atom(s). Furthermore, the Li substitution for a single B atom increases the density of holes compared to that of electrons forming a p-type semiconductor. More interestingly, the structure in which two Li are substituted two neighboring B atoms appears to show desired half-metallic behavior that may be applicable in spintronic. The results provide a way to enhance the conductivity and magnetism of the pristine h-BNS for potential applications in BN-based nanoscale devices.

  16. Calculations of nucleon structure functions

    International Nuclear Information System (INIS)

    Signal, A.I.

    1990-01-01

    We present a method of calculating deep inelastic nucleon structure functions using bag model wavefunctions. Our method uses the Peierls - Yoccoz projection to form translation invariant bag states. We obtain the correct support for the structure functions and satisfy the positivity requirements for quark and anti-quark distribution functions. (orig.)

  17. Electronic structure and optical properties of twisted bilayer graphene calculated via time evolution of states in real space

    Science.gov (United States)

    Le, H. Anh; Do, V. Nam

    2018-03-01

    We investigate the electronic and optical properties of twisted bilayer graphene with arbitrary twist angles θ . Our results are based on a method of evolving in time quantum states in lattice space. We propose an efficient scheme of sampling lattice nodes that helps to reduce significantly computational cost, particularly for tiny twist angles. We demonstrate the continuous variation of the density of states and the optical conductivity with respect to the twist angle. It indicates that the commensurability between the two graphene layers does not play an essential role in governing the electronic and optical properties. We point out that, for the twist angles roughly in the range 0 .1∘energy exhibits the typical W shape with a small peak locating at the Fermi energy. This peak is formed as the merging of two van Hove peaks and reflects the appearance of states strongly localized in the AA-like region of moiré zones. When decreasing the twist angle to zero, the W shape is gradually transformed to the U shape, which is seen as the behavior of the density of states in the limit of θ →0∘ .

  18. Characterization of the Fermi surface of BEDT-TTF4[Hg2Cl6].PhCl by electronic band structure calculations

    International Nuclear Information System (INIS)

    Veiros, L.F.; Canadell, E.

    1994-01-01

    Tight-binding band structure calculations for the room temperature structure of BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl show the existence of closed electron and hole Fermi surfaces, in agreement with the 2D metallic conductivity of this salt. It is shown that these closed Fermi surfaces result from the hybridization of two hidden 1D Fermi surfaces. However, our study also shows that a transition associated with either a usual or a hidden nesting type mechanism is unlikely. This explains why this salt retains its metallic properties without any resistivity anomaly down to 1.3 K. Our study suggests that BEDT-TTF 4 [Hg 2 Cl 6 ]-PhCl is somewhat anisotropic 2D semimetal and should exhibit Shubnikov-de Haas oscillations corresponding to a cross-sectional area of approximately 13% of the first Brillouin zone. (orig.)

  19. Elastic properties and electronic structure of WS{sub 2} under pressure from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Li [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics; Civil Aviation Flight Univ. of China, Guanghan (China). Dept. of Physics; Zeng, Zhao-Yi [Chongqing Normal Univ., Chongqing (China). College of Physics and Electronic Engineering; Liang, Ting; Tang, Mei; Cheng, Yan [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics

    2017-07-01

    The influence of pressure on the elastic and mechanical properties of the hexagonal transition-metal dichalcogenide WS{sub 2} is investigated using the first-principles calculations. With the increase in pressure, the lattice parameters and the volume of WS{sub 2} decrease, which is exactly in agreement with the available experimental data and other calculated results. The elastic constants C{sub ij}, bulk modulus B, shear modulus G, Young's modulus E, and Poisson's ratio σ of WS{sub 2} also increase with pressure. At last, for the first time, the band gaps of energy, the partial density of states, and the total density of states under three different pressures are obtained and analysed. It is found that the band gap of WS{sub 2} decreases from 0.843 to 0 eV when the external pressure varies from 0 to 20 GPa, which implies that WS{sub 2} may transform from semiconductors to semimetal phase at a pressure about 20 GPa.

  20. Competitive fragmentation pathways of acetic acid dimer explored by synchrotron VUV photoionization mass spectrometry and electronic structure calculations

    Science.gov (United States)

    Guan, Jiwen; Hu, Yongjun; Zou, Hao; Cao, Lanlan; Liu, Fuyi; Shan, Xiaobin; Sheng, Liusi

    2012-09-01

    In present study, photoionization and dissociation of acetic acid dimers have been studied with the synchrotron vacuum ultraviolet photoionization mass spectrometry and theoretical calculations. Besides the intense signal corresponding to protonated cluster ions (CH3COOH)n.H+, the feature related to the fragment ions (CH3COOH)H+.COO (105 amu) via β-carbon-carbon bond cleavage is observed. By scanning photoionization efficiency spectra, appearance energies of the fragments (CH3COOH).H+ and (CH3COOH)H+.COO are obtained. With the aid of theoretical calculations, seven fragmentation channels of acetic acid dimer cations were discussed, where five cation isomers of acetic acid dimer are involved. While four of them are found to generate the protonated species, only one of them can dissociate into a C-C bond cleavage product (CH3COOH)H+.COO. After surmounting the methyl hydrogen-transfer barrier 10.84 ± 0.05 eV, the opening of dissociative channel to produce ions (CH3COOH)+ becomes the most competitive path. When photon energy increases to 12.4 eV, we also found dimer cations can be fragmented and generate new cations (CH3COOH).CH3CO+. Kinetics, thermodynamics, and entropy factors for these competitive dissociation pathways are discussed. The present report provides a clear picture of the photoionization and dissociation processes of the acetic acid dimer in the range of the photon energy 9-15 eV.

  1. Ab initio calculation of electronic structure and magnetic properties of R2Fe14BNx (R = Pr,Nd)

    Science.gov (United States)

    Tian, Guang; Zha, Liang; Yang, Wenyun; Qiao, Guanyi; Wang, Changsheng; Yang, Yingchang; Yang, Jinbo

    2018-05-01

    The site preference of N atom for R2Fe14BNx (R= Pr, Nd) and the interstitial nitrogen effect on the magnetic properties have been studied by the first-principles method. It was found that the nitrogen is more likely to occupy the 4e site for Pr2Fe14BNx compound, while 4f site for Nd2Fe14BNx. When N atoms entering some specific crystal sites (such as 2a and 4f), the total magnetic moments of these compounds are not reduced, but slightly increased. Although the doping of N may reduce the total magnetic moments of some R2Fe14B compounds in the cases of optimal occupancy, the volumetric effect caused by N doping can still change the electron density distributions of Fe near the Fermi level, improving the magnetic ordering temperature of such compounds.

  2. Competitive fragmentation pathways of acetic acid dimer explored by synchrotron VUV photoionization mass spectrometry and electronic structure calculations.

    Science.gov (United States)

    Guan, Jiwen; Hu, Yongjun; Zou, Hao; Cao, Lanlan; Liu, Fuyi; Shan, Xiaobin; Sheng, Liusi

    2012-09-28

    In present study, photoionization and dissociation of acetic acid dimers have been studied with the synchrotron vacuum ultraviolet photoionization mass spectrometry and theoretical calculations. Besides the intense signal corresponding to protonated cluster ions (CH(3)COOH)(n)·H(+), the feature related to the fragment ions (CH(3)COOH)H(+)·COO (105 amu) via β-carbon-carbon bond cleavage is observed. By scanning photoionization efficiency spectra, appearance energies of the fragments (CH(3)COOH)·H(+) and (CH(3)COOH)H(+)·COO are obtained. With the aid of theoretical calculations, seven fragmentation channels of acetic acid dimer cations were discussed, where five cation isomers of acetic acid dimer are involved. While four of them are found to generate the protonated species, only one of them can dissociate into a C-C bond cleavage product (CH(3)COOH)H(+)·COO. After surmounting the methyl hydrogen-transfer barrier 10.84 ± 0.05 eV, the opening of dissociative channel to produce ions (CH(3)COOH)(+) becomes the most competitive path. When photon energy increases to 12.4 eV, we also found dimer cations can be fragmented and generate new cations (CH(3)COOH)·CH(3)CO(+). Kinetics, thermodynamics, and entropy factors for these competitive dissociation pathways are discussed. The present report provides a clear picture of the photoionization and dissociation processes of the acetic acid dimer in the range of the photon energy 9-15 eV.

  3. On the atomic shell structure calculation (1)

    International Nuclear Information System (INIS)

    Choe Sun Chol

    1986-01-01

    We have considered the problem of atomic shell structure calculation using operator technique. We introduce reduced matrix elements of annihilation operators according to eg. (4). The normalized basis function is denoted as || ...>. The reduced matrix elements of the pair annihilation operators are expressed throw one-electron matrix elements. Some numerical results are represented and the problem of sign assignment is discussed. (author)

  4. Structural, elastic, and electronic properties of new 211 MAX phase Nb{sub 2}GeC from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shein, I.R. [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation); Ivanovskii, A.L., E-mail: ivanovskii@ihim.uran.ru [Institute of Solid State Chemistry, Ural Branch of the Russian Academy of Sciences, Ekaterinburg 620990 (Russian Federation)

    2013-02-01

    Very recently (2012, Phys. Rev Lett., 109, 035502) a new hexagonal (s.g. P63/mmc, Music-Sharp-Sign 194) ternary phase Nb{sub 2}GeC, which belongs to so-called 211-like MAX phases, was discovered. In order to get a systematic insight into the structural, elastic, and electronic properties of Nb{sub 2}GeC, we used two complementary DFT-based first-principles approaches (as implemented in the VASP and Wien2k packages) to calculate the optimized structural parameters, band structure, densities of state, Fermi surface, and a set of elastic parameters: elastic constants (C{sub ij}), bulk modulus (B), compressibility ({beta}), shear modulus (G), Young's modulus (Y), and elastic anisotropy indexes, which were discussed in comparison with available data. Besides, the inter-atomic bonding picture for Nb{sub 2}GeC was discussed using electron density maps and Bader's charge analysis.

  5. Atomic partial charges on CH{sub 3}NH{sub 3}PbI{sub 3} from first-principles electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Madjet, Mohamed E., E-mail: mmadjet@qf.org.qa; El-Mellouhi, Fedwa; Carignano, Marcelo A.; Berdiyorov, Golibjon R. [Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, P. O. Box 5825, Doha (Qatar)

    2016-04-28

    We calculated the partial charges in methylammonium (MA) lead-iodide perovskite CH{sub 3}NH{sub 3}PbI{sub 3} in its different crystalline phases using different first-principles electronic charge partitioning approaches, including the Bader, ChelpG, and density-derived electrostatic and chemical (DDEC) schemes. Among the three charge partitioning methods, the DDEC approach provides chemically intuitive and reliable atomic charges for this material, which consists of a mixture of transition metals, halide ions, and organic molecules. The DDEC charges are also found to be robust against the use of hybrid functionals and/or upon inclusion of spin–orbit coupling or dispersive interactions. We calculated explicitly the atomic charges with a special focus on the dipole moment of the MA molecules within the perovskite structure. The value of the dipole moment of the MA is reduced with respect to the isolated molecule due to charge redistribution involving the inorganic cage. DDEC charges and dipole moment of the organic part remain nearly unchanged upon its rotation within the octahedral cavities. Our findings will be of both fundamental and practical importance, as the accurate and consistent determination of the atomic charges is important in order to understand the average equilibrium distribution of the electrons and to help in the development of force fields for larger scale atomistic simulations to describe static, dynamic, and thermodynamic properties of the material.

  6. First–principle calculation of the elastic, band structure, electronic states, and optical properties of Cu–doped ZnS nanolayers

    Energy Technology Data Exchange (ETDEWEB)

    Lahiji, Mohammadreza Askaripour, E-mail: m.a.lahijiii@gmail.com [Department of applied mathematics, Astaneh Ashrafieh Branch, Islamic Azad University, Astaneh Ashrafieh (Iran, Islamic Republic of); Ziabari, Ali Abdolahzadeh, E-mail: ali.abd.ziabari@gmail.com [Nano Research Lab, Lahijan Branch, Islamic Azad University, P.O. Box: 1616, Lahijan (Iran, Islamic Republic of)

    2016-11-15

    The structural, elastic, electronic, and optical properties of undoped and Cu–doped ZnS nanostructured layers have been studied in the zincblende (ZB) phase, by first–principle approach. Density functional theory (DFT) has been employed to calculate the fundamental properties of the layers using full–potential linearized augmented plane–wave (FPLAPW) method. Mechanical analysis revealed that the bulk modulus increases with the increase of Cu content. Cu doping was found to reduce the band gap value of the material. In addition, DOS effective mass of the electrons and heavy holes was evaluated. Adding Cu caused the decrement/increment of transmission/reflectance of nanolayers in the UV–vis region. The substitution by Cu increased the intensity of the peaks, and a slight red shift was observed in the absorption peak. Moreover, the static dielectric constant, and static refractive index increased with Cu content. The optical conductivity also followed a similar trend to that of the dielectric constants. Energy loss function of the modeled compounds was also evaluated. All calculated parameters were compared with the available experimental and other theoretical results.

  7. Calculation of electron-helium scattering

    International Nuclear Information System (INIS)

    Fursa, D.V.; Bray, I.

    1994-11-01

    We present the Convergent Close-Coupling (CCC) theory for the calculation of electron-helium scattering. We demonstrate its applicability at a range of projectile energies of 1.5 to 500 eV to scattering from the ground state to n ≤3 states. Excellent agreement with experiment is obtained with the available differential, integrated, ionization, and total cross sections, as well as with the electron-impact coherence parameters up to and including the 3 3 D state excitation. Comparison with other theories demonstrates that the CCC theory is the only general reliable method for the calculation of electron helium scattering. (authors). 66 refs., 2 tabs., 24 figs

  8. Structural and electronic properties of SrAl{sub 2}O{sub 4}:Eu{sup 2+} from density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Nazarov, M. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia); Institute of Applied Physics, Academiei Street 5, Chisinau MD-2028 (Moldova, Republic of); Brik, M.G., E-mail: brik@fi.tartu.ee [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Spassky, D. [Institute of Physics, University of Tartu, Riia 142, Tartu 51014 (Estonia); Skobeltsyn Institute of Nuclear Physics, M.V. Lomonosov Moscow State University, 119991 Moscow (Russian Federation); Tsukerblat, B. [Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 84105 (Israel); Nor Nazida, A. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia); Faculty of Art and Design, Universiti Teknologi MARA (Perak), Seri Iskandar, 32610 Bandar Baru Seri Iskandar, Perak (Malaysia); Ahmad-Fauzi, M.N. [School of Materials and Mineral Resources Engineering, Universiti Sains Malaysia, Engineering Campus, 14300 Nibong Tebal, Pulau Pinang (Malaysia)

    2013-10-05

    Highlights: •Persistent phosphor SrAl{sub 2}O{sub 4}:Eu{sup 2+} was synthesized and studied. •Ab initio calculations of its electronic properties were performed. •Lowest position of the Eu 4f states in the band gap was determined. •Position of the Eu 4f states agrees with the charge transfer transition. -- Abstract: A stoichiometric micro-sized powder SrAl{sub 2}O{sub 4}:Eu{sup 2+} was synthesized by traditional solid state reaction at 1250 °C. Low-temperature spectroscopic measurements revealed two luminescence bands at 450 nm and 512 nm; their origin was discussed. Theoretical calculations of the structural and optical properties of SrAl{sub 2}O{sub 4}:Eu{sup 2+} in the framework of the density functional theory (DFT) were carried out; the obtained results were compared with the corresponding experimental data. For the first time, the position of the lowest 4f states of Eu in the host’s band gap was calculated for both available Sr positions to be at about 4.5–5 eV above the top of the valence band. Reliability of this result is confirmed by good agreement with the experimental value of the O(2p)–Eu(4f) charge transfer energy, which is equal to about 4.9 eV.

  9. Electronic structure of ZrO{sub 2}: calculation of optical absorption and of losses; Structure electronique de ZrO{sub 2}: calcul de l'absorption optique et des pertes

    Energy Technology Data Exchange (ETDEWEB)

    Vast, N. [CEA Saclay (DSM/IRAMIS/LSI), 91 - Gif-sur-Yvette (France)

    2007-07-01

    This work is a part of the CEA-CNRS program on the behaviour of materials under irradiation. Its aim is to contribute to scientifically base the predicting methods of the behaviour of ceramic materials under irradiation in using the important development of calculation means. In particular, its role has been 1)to develop the basic knowledge and the interactions physics and 2)to elaborate calculation models at relevant scales. The studied topics are until now, the damage mechanisms, the diffusion under irradiation, the micro-structural evolutions and the incidences on the mechanical properties. (O.M.)

  10. Energies of the X- and L-valleys in In{sub 0.53}Ga{sub 0.47}As from electronic structure calculations

    Energy Technology Data Exchange (ETDEWEB)

    Greene-Diniz, Gabriel; Greer, J. C. [Tyndall National Institute, Lee Maltings, Prospect Row, Cork (Ireland); Fischetti, M. V. [Department of Materials Science and Engineering, University of Texas at Dallas, 800 West Campbell Road RL10, Richardson, Texas 75080 (United States)

    2016-02-07

    Several theoretical electronic structure methods are applied to study the relative energies of the minima of the X- and L-conduction-band satellite valleys of In{sub x}Ga{sub 1−x}As with x = 0.53. This III-V semiconductor is a contender as a replacement for silicon in high-performance n-type metal-oxide-semiconductor transistors. The energy of the low-lying valleys relative to the conduction-band edge governs the population of channel carriers as the transistor is brought into inversion, hence determining current drive and switching properties at gate voltages above threshold. The calculations indicate that the position of the L- and X-valley minima are ∼1 eV and ∼1.2 eV, respectively, higher in energy with respect to the conduction-band minimum at the Γ-point.

  11. Studies of the electronic structure and biological activity of chosen 1,4-benzodiazepines by {sup 35}Cl NQR spectroscopy and DFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bronisz, K. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland); Ostafin, M. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland)], E-mail: ostifnqr@amu.edu.pl; Poleshchuk, O. Kh. [Department of Chemistry, Tomsk Pedagogical University, Komsomolskii 75, 634041 Tomsk (Russian Federation); Mielcarek, J. [Faculty of Pharmacy, University of Medical Sciences, Grunwaldzka 6, 60-780 Poznan (Poland); Nogaj, B. [Department of Physics, Adam Mickiewicz University, Umultowska 85, 61-614 Poznan (Poland)

    2006-11-08

    Selected derivatives of 1,4-benzodiazepine: lorazepam, lormetazepam, oxazepam and temazepam, used as active substances in anxiolytic drugs, have been studied by {sup 35}Cl NQR method in order to find the correlation between electronic structure and biological activity. The {sup 35}Cl NQR resonance frequencies ({nu} {sub Q}) measured at 77 K have been correlated with the following parameters characterising their biological activity: biological half-life period (t {sub 0.5}), affinity to benzodiazepine receptor (IC{sub 50}) and mean dose equivalent. The results of experimental study of some benzodiazepine derivatives by nuclear quadrupole resonance of {sup 35}Cl nuclei are compared with theoretical results based on DFT calculations which were carried out by means of Gaussian'98 W software.

  12. Synthesis, structure, and electronic structure calculation of a new centrosymmetric borate Pb{sub 2}O[BO{sub 2}(OH)] based on anion-centered OPb{sub 4} tetrahedra

    Energy Technology Data Exchange (ETDEWEB)

    Sun, Feng [College of Chemistry and Chemical Engineering, Xinjiang Normal University, Urumqi 830054 (China); Wang, Li, E-mail: wangliresearch@163.com [College of Chemistry and Chemical Engineering, Xinjiang Normal University, Urumqi 830054 (China); Stoumpos, Constantinos C. [Department of Chemistry, Northwestern University, Evanston, IL 60208 (United States)

    2016-08-15

    The synthesis, structure, and characterization of a new centrosymmetric borate Pb{sub 2}O[BO{sub 2}(OH)] based on anion-centered OPb{sub 4} tetrahedra are reported. Pb{sub 2}O[BO{sub 2}(OH)] crystallizes in monoclinic space group C2/m with a=12.725(7) Å, b=5.698(3) Å, c=7.344(4) Å, β=116.277(6)°. The electronic band structure and density of states of Pb{sub 2}O[BO{sub 2}(OH)] have been calculated via the density functional theory (DFT). Electron density difference calculation indicates that lone-pair electrons of Pb{sup 2+} cation should be stereoactive. - Graphical abstract: An indirect gap compound of Pb{sub 2}O[BO{sub 2}(OH)] with 2D inorganic layers motif based on OPb{sub 4} tetrahedra has been synthesized and full characterized by crystallographic, IR, TG, UV–vis-NIR Diffuse Reflectance, and theoretical calculations. Display Omitted - Highlights: • A centrosymmetric borate Pb{sub 2}O[BO{sub 2}(OH)] was synthesized and characterized. • The crystalstructure, electronic band and density states was analyzed. • The lone-pair electrons of Pb{sup 2+} were proved to be stereoactive.

  13. Calculations of Financial Incentives for Providers in a Pay-for-Performance Program: Manual Review Versus Data From Structured Fields in Electronic Health Records.

    Science.gov (United States)

    Urech, Tracy H; Woodard, LeChauncy D; Virani, Salim S; Dudley, R Adams; Lutschg, Meghan Z; Petersen, Laura A

    2015-10-01

    Hospital report cards and financial incentives linked to performance require clinical data that are reliable, appropriate, timely, and cost-effective to process. Pay-for-performance plans are transitioning to automated electronic health record (EHR) data as an efficient method to generate data needed for these programs. To determine how well data from automated processing of structured fields in the electronic health record (AP-EHR) reflect data from manual chart review and the impact of these data on performance rewards. Cross-sectional analysis of performance measures used in a cluster randomized trial assessing the impact of financial incentives on guideline-recommended care for hypertension. A total of 2840 patients with hypertension assigned to participating physicians at 12 Veterans Affairs hospital-based outpatient clinics. Fifty-two physicians and 33 primary care personnel received incentive payments. Overall, positive and negative agreement indices and Cohen's kappa were calculated for assessments of guideline-recommended antihypertensive medication use, blood pressure (BP) control, and appropriate response to uncontrolled BP. Pearson's correlation coefficient was used to assess how similar participants' calculated earnings were between the data sources. By manual chart review data, 72.3% of patients were considered to have received guideline-recommended antihypertensive medications compared with 65.0% by AP-EHR review (κ=0.51). Manual review indicated 69.5% of patients had controlled BP compared with 66.8% by AP-EHR review (κ=0.87). Compared with 52.2% of patients per the manual review, 39.8% received an appropriate response by AP-EHR review (κ=0.28). Participants' incentive payments calculated using the 2 methods were highly correlated (r≥0.98). Using the AP-EHR data to calculate earnings, participants' payment changes ranged from a decrease of $91.00 (-30.3%) to an increase of $18.20 (+7.4%) for medication use (interquartile range, -14.4% to 0

  14. Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements

    International Nuclear Information System (INIS)

    Araújo-Filho, Adailton A.; Silva, Fábio L.R.; Righi, Ariete; Silva, Mauricélio B. da; Silva, Bruno P.; Caetano, Ewerton W.S.; Freire, Valder N.

    2017-01-01

    Powder samples of bulk monoclinic sodium trititanate Na 2 Ti 3 O 7 were prepared carefully by solid state reaction, and its monoclinic P2 1 /m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E g =3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na 2 Ti 3 O 7 optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and optoelectronic properties were

  15. Ab-initio electronic structure calculations and properties of [Si{sub x}Sn{sub 1−x}]{sub 3}N{sub 4} ternary nitrides

    Energy Technology Data Exchange (ETDEWEB)

    Pavloudis, Th. [Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece); Zervos, M. [Nanostructured Materials and Devices Laboratory, Department of Mechanical and Manufacturing Engineering, PO Box 20537, Nicosia 1678 (Cyprus); Komninou, Ph. [Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece); Kioseoglou, J., E-mail: sifisl@auth.gr [Department of Physics, Aristotle University of Thessaloniki, GR-54124 Thessaloniki (Greece)

    2016-08-31

    We carry out ab initio electronic structure calculations of (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} using density functional theory with projector augmented-wave potentials under the generalized gradient approximation. We find that the energetically favorable structure of Sn{sub 3}N{sub 4} is the face-centered cubic spinel structure, followed by the hexagonal structure which has energy band gaps of 1.85 eV and 1.44 eV respectively. The (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} ternary compound can exhibit both cubic and hexagonal crystal structures over the full range of x. However, the cubic structure is found to be energetically favorable for x < 0.3 above which the hexagonal structure of (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} dominates. The energy band gap can be tuned continuously from 1.44 eV up to 5.8 eV in the case of the hexagonal crystal structure of (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} and from 1.85 eV to 4.82 eV in the case of cubic (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4}. Nevertheless the energy gap of (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} is direct only for x < 0.3 when it is cubic and for x < 0.5 when hexagonal. - Highlights: • (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} exhibits both cubic and hexagonal crystal structures. • The cubic structure is favorable for x < 0.3 and the hexagonal structure for x > 0.3. • The bandgap of hexagonal (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4} may be tuned from 1.44 eV up to 5.8 eV. • The bandgap may be tuned from 1.85 eV to 4.82 eV for the cubic (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4}. • Bandgaps are direct for x < 0.3 (cubic) and for x < 0.5 3 (hexagonal (Si{sub x}Sn{sub 1−x}){sub 3}N{sub 4}).

  16. Distorted wave calculations for double electron transfer

    International Nuclear Information System (INIS)

    Martinez, A.E.; Rivarola, R.D.; Gayet, R.; Hanssen, J.

    1992-01-01

    The resonant double electron capture by alpha particles in helium targets is studied, at intermediate and high collision energies, using the Continuum Distorted Wave - Eikonal Initial State (CDW-EIS) model. Differential and total cross sections for capture into the He (1 s 2 ) final state are calculated in the framework of an Independent Electron Approximation (IEA). Theoretical results are compared with the experimental data available at present for capture into any final state of helium. (author)

  17. Structural, electronic transport and optical properties of functionalized quasi-2D TiC{sub 2} from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Berdiyorov, G.R., E-mail: gberdiyorov@qf.org.qa; Madjet, M.E., E-mail: mmadjet@qf.org.qa

    2016-12-30

    Highlights: • Effect of surface termination on the optoelectronic properties of TiC{sub 2} is studied. • Fluorinated, oxidized and hydroxylated surfaces are considered. • Partial charges are calculated. • Absorption of the system increases by surface passivation. • Electronic transport reduces considerably due to the termination. - Abstract: Using the first-principles density functional theory, we study the effect of surface functionalization on the structural and optoelectronic properties of recently proposed quasi-two-dimensional material TiC{sub 2} [T. Zhao, S. Zhang, Y. Guo, Q. Wang, Nanoscale 8 (2016) 233]. Hydrogenated, fluorinated, oxidized and hydroxylated surfaces are considered. Significant changes in the lattice parameters and partial charge distributions are found due to the surface termination. Direct contribution of the adatoms to the system density of states near the Fermi level is obtained, which has a major impact on the optoelectronic properties of the material. For example, surface termination results in larger absorption in the visible range of the spectrum. The electronic transport is also affected by the surface functionalization: the current in the system can be reduced by an order of magnitude. These findings indicate the importance of the effects of surface passivation on optoelectronic properties of this quasi-2D material.

  18. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    International Nuclear Information System (INIS)

    Cao, Jun

    2015-01-01

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π * transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π * excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S 1 ( 1 ππ * ) and S 2 ( 1 n N π * ) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles

  19. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    Energy Technology Data Exchange (ETDEWEB)

    Cao, Jun, E-mail: caojunbnu@mail.bnu.edu.cn [Guizhou Provincial Key Laboratory of Computational Nano-Material Sciences, Guizhou Normal College, Guiyang, Guizhou 550018, China and Key Laboratory of Theoretical and Computational Photochemistry, Ministry of Education, College of Chemistry, Beijing Normal University, Beijing 100875 (China)

    2015-06-28

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π{sup *} transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π{sup *} excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S{sub 1}({sup 1}ππ{sup *}) and S{sub 2}({sup 1}n{sub N}π{sup *}) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles.

  20. Photoinduced reactions of both 2-formyl-2H-azirine and isoxazole: A theoretical study based on electronic structure calculations and nonadiabatic dynamics simulations

    Science.gov (United States)

    Cao, Jun

    2015-06-01

    In the present work, the combined electronic structure calculations and dynamics simulations have been performed to explore photocleavages of 2-formyl-2H-azirine and isoxazole in the gas phase and the subsequent rearrangement reactions. The carbonyl n → π* transition induces a cleavage of the C—N single bond of 2-formyl-2H-azirine to yield β-formylvinylnitrene in open-shell singlet state. However, the n → π* excitation of the imine chromophore results in a cleavage of the C—C single bond, producing a nitrile ylide intermediate through an internal conversion to the ground state. β-formylvinylnitrene and nitrile ylide with the carbonyl group are easily transformed into 2-formyl-2H-azirine and oxazole, respectively. The N—O bond cleavages on both S1(1ππ*) and S2(1nNπ*) of isoxazole are ultrafast processes, and they give products of 2-formyl-2H-azirine, 3-formylketenimine, HCN + CHCHO, and HCO + CHCHN. Both 2H-azirines and ketenimines were suggested to be formed from the triplet vinylnitrenes by intersystem crossing in the previous studies. However, our calculations show that the singlet β-formylvinylnitrene is responsible for the formation of 2-formyl-2H-azirine and 3-formylketenimine, and the singlet vinylnitrenes can play a key role in the photoinduced reactions of both 2H-azirines and isoxazoles.

  1. Relativistic electronic structure calculations on endohedral Gd rate at C60, La rate at C60, Gd rate at C74, and La rate at C74

    International Nuclear Information System (INIS)

    Lu, J.; Zhang, X.; Zhao, X.

    2000-01-01

    Relativistic discrete-variational local density functional calculations on endohedral Gd rate at C 60 , La rate at C 60 ,Gd rate at C 74 , and La rate at C 74 are performed. All the C 60 - and C 74 -derived levels are lowered upon endohedral Gd and La doping. Both the Gd (4f 7 5d 1 6s 2 ) and La (5d 1 6s 2 ) atoms only donate their two 6s valence electrons to the cages, leaving behind their 5d electrons when they are placed at the cage centers. Compared with large-band-gap C 60 , small-band-gap C 74 and Gd (La)-metallofullerenes have strong both electron-donating and electron-accepting characters, and the calculated ionization potentials and electron affinities for them agree well with the available experimental data. (orig.)

  2. Calculation of electron transmission through aluminium foil

    International Nuclear Information System (INIS)

    Abroyan, M.A.; Mel'ker, A.I.; Mikhajlin, A.I.; Sirotinkin, V.V.; Tokmakov, I.L.

    1987-01-01

    Calculated by Monte Carlo method energy and angular distributions of electrons transmitted through aluminium foil with 50 μm thickness are presented. 200-500 electron energy ranges and angles of electron incidence on foil from 0 to 40 deg C are considered. That allows to use results for more universal accelerator group, for example, for accelerators with scanning beam used in industry. The received values of angular and energy characteristics allow to increase essentially estimation accuracy of accelerator extraction devices and dose distribution on irradiating item

  3. Structural, electronic and optical properties of monoclinic Na2Ti3O7 from density functional theory calculations: A comparison with XRD and optical absorption measurements

    Science.gov (United States)

    Araújo-Filho, Adailton A.; Silva, Fábio L. R.; Righi, Ariete; da Silva, Mauricélio B.; Silva, Bruno P.; Caetano, Ewerton W. S.; Freire, Valder N.

    2017-06-01

    Powder samples of bulk monoclinic sodium trititanate Na2Ti3O7 were prepared carefully by solid state reaction, and its monoclinic P21/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as Eg=3.51±0.01 eV employing UV-Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=-0.06 Å, Δb=0.02 Å, and Δc=-0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na2Ti3O7 optical absorption and complex dielectric function.

  4. MCNPX calculations for electron irradiated semiconductor detectors

    International Nuclear Information System (INIS)

    Sedlackova, K.; Necas, V.; Sagatova, A.; Zatko, B.

    2014-01-01

    This study aimed to treat some practical problems of (not only) semiconductor material irradiation by high energy electron beam using MCNPX simulation code. The relation between the absorbed dose and the fluency was found and the energy distribution of electron flux density was simulated on the top and back side of 270 μm thick GaAs, SiC and Si detectors. Furthermore, the dose depth profiles were calculated for GaAs, SiC and Si materials irradiated by 4 and 5 MeV electron beams. For the GaAs detector, a very good agreement with the experiment was shown. To match the absolute values of the absorbed dose with experimentally obtained values, the electron source emissivity has to be determined in relation to the electron beam setting parameters. (authors)

  5. Electronic structure investigations of 4-aminophthal hydrazide by UV-visible, NMR spectral studies and HOMO-LUMO analysis by ab initio and DFT calculations.

    Science.gov (United States)

    Sambathkumar, K; Jeyavijayan, S; Arivazhagan, M

    2015-08-05

    Combined experimental and theoretical studies were conducted on the molecular structure and vibrational spectra of 4-AminoPhthalhydrazide (APH). The FT-IR and FT-Raman spectra of APH were recorded in the solid phase. The molecular geometry and vibrational frequencies of APH in the ground state have been calculated by using the ab initio HF (Hartree-Fock) and density functional methods (B3LYP) invoking 6-311+G(d,p) basis set. The optimized geometric bond lengths and bond angles obtained by HF and B3LYP method show best agreement with the experimental values. Comparison of the observed fundamental vibrational frequencies of APH with calculated results by HF and density functional methods indicates that B3LYP is superior to the scaled Hartree-Fock approach for molecular vibrational problems. The difference between the observed and scaled wave number values of most of the fundamentals is very small. A detailed interpretation of the NMR spectra of APH was also reported. The theoretical spectrograms for infrared and Raman spectra of the title molecule have been constructed. UV-vis spectrum of the compound was recorded and the electronic properties, such as HOMO and LUMO energies, were performed by time dependent density functional theory (TD-DFT) approach. Finally the calculations results were applied to simulated infrared and Raman spectra of the title compound which show good agreement with observed spectra. And the temperature dependence of the thermodynamic properties of constant pressure (Cp), entropy (S) and enthalpy change (ΔH0→T) for APH were also determined. Copyright © 2015 Elsevier B.V. All rights reserved.

  6. The molecular, electronic structures and vibrational spectra of metal-free, N,N'-dideuterio and magnesium tetra-2,3-pyridino-porphyrazines: Density functional calculations.

    Science.gov (United States)

    Liu, Zhongqiang; Zhang, Xianxi; Zhang, Yuexing; Li, Renjie; Jiang, Jianzhuang

    2006-10-01

    A theoretical investigation of the fully optimized geometries and electronic structures of the metal-free (TPdPzH(2)), N,N'-dideuterio (TPdPzD(2)), and magnesium (TPdPzMg) tetra-2,3-pyridino-porphyrazine has been conducted based on density functional theory. The optimized geometries at density functional theory level for these compounds are reported here for the first time. A comparison between the different molecules for the geometry, molecular orbital, and atomic charge is made. The substituent effect of the N atoms on the molecular structures of these compounds is discussed. The IR and Raman spectra for these three compounds have also been calculated at density functional B3LYP level using the 6-31G(d) basis set. Detailed assignments of the NH, NM, and pyridine ring vibrational bands in the IR and Raman spectra have been made based on assistance of animated pictures. The simulated IR spectra of TPdPzH(2) are compared with the experimental absorption spectra, and very good consistency has been found. The isotope effect on the IR and Raman spectra is also discussed.

  7. Total energy calculations for structural phase transformations

    International Nuclear Information System (INIS)

    Ye, Y.Y.; Chan, C.T.; Ho, K.M.; Harmon, B.N.

    1990-01-01

    The structural integrity and physical properties of crystalline solids are frequently limited or enhanced by the occurrence of phase transformations. Martensitic transformations involve the collective displacement of atoms from one ordered state to another. Modern methods to determine the microscopic electronic changes as the atoms move are now accurate enough to evaluate the very small energy differences involved. Extensive first principles calculations for the prototypical martensitic transformation from body-centered cubic (bcc) to closepacked 9R structure in sodium metal are described. The minimum energy coordinate or configuration path between the bcc and 9R structures is determined as well as paths to other competing close-packed structures. The energy barriers and important anharmonic interactions are identified and general conclusions drawn. The calculational methods used to solve the Schrodinger equation include pseudopotentials, fast Fourier transforms, efficient matrix diagnonalization, and supercells with many atoms

  8. A corrector for spacecraft calculated electron moments

    Directory of Open Access Journals (Sweden)

    J. Geach

    2005-03-01

    Full Text Available We present the application of a numerical method to correct electron moments calculated on-board spacecraft from the effects of potential broadening and energy range truncation. Assuming a shape for the natural distribution of the ambient plasma and employing the scalar approximation, the on-board moments can be represented as non-linear integral functions of the underlying distribution. We have implemented an algorithm which inverts this system successfully over a wide range of parameters for an assumed underlying drifting Maxwellian distribution. The outputs of the solver are the corrected electron plasma temperature Te, density Ne and velocity vector Ve. We also make an estimation of the temperature anisotropy A of the distribution. We present corrected moment data from Cluster's PEACE experiment for a range of plasma environments and make comparisons with electron and ion data from other Cluster instruments, as well as the equivalent ground-based calculations using full 3-D distribution PEACE telemetry.

  9. Electronic structure of silicon superlattices

    International Nuclear Information System (INIS)

    Krishnamurthy, S.; Moriarty, J.A.

    1984-01-01

    Utilizing a new complex-band-structure technique, the electronic structure of model Si-Si/sub 1-x/Ge/sub x/ and MOS superlattices has been obtained over a wide range of layer thickness d (11 less than or equal to d less than or equal to 110 A). For d greater than or equal to 44 A, it is found that these systems exhibit a direct fundamental band gap. Further calculations of band-edge effective masses and impurity scattering rates suggest the possibility of a band-structure-driven enhancement in electron mobility over bulk silicon

  10. The Electronic Structure of Calcium

    DEFF Research Database (Denmark)

    Jan, J.-P.; Skriver, Hans Lomholt

    1981-01-01

    The electronic structure of calcium under pressure is re-examined by means of self-consistent energy band calculations based on the local density approximation and using the linear muffin-tin orbitals (LMTO) method with corrections to the atomic sphere approximation included. At zero pressure...

  11. Modulated structure calculated for superconducting hydrogen sulfide

    Energy Technology Data Exchange (ETDEWEB)

    Majumdar, Arnab; Tse, John S.; Yao, Yansun [Department of Physics and Engineering Physics, University of Saskatchewan, Saskatoon, SK (Canada)

    2017-09-11

    Compression of hydrogen sulfide using first principles metadynamics and molecular dynamics calculations revealed a modulated structure with high proton mobility which exhibits a diffraction pattern matching well with experiment. The structure consists of a sublattice of rectangular meandering SH{sup -} chains and molecular-like H{sub 3}S{sup +} stacked alternately in tetragonal and cubic slabs forming a long-period modulation. The novel structure offers a new perspective on the possible origin of the superconductivity at very high temperatures in which the conducting electrons in the SH chains are perturbed by the fluxional motions of the H{sub 3}S resulting in strong electron-phonon coupling. (copyright 2017 Wiley-VCH Verlag GmbH and Co. KGaA, Weinheim)

  12. Electronic structure of Ti4Fe2Ox as determined from first-principles APW + LO calculations and X-ray spectroscopy data

    International Nuclear Information System (INIS)

    Lavrentyev, A.A.; Gabrelian, B.V.; Shkumat, P.N.; Nikiforov, I.Ya.; Zavaliy, I.Yu.; Sinelnichenko, A.K.; Izvekov, A.V.; Khyzhun, O.Yu.

    2010-01-01

    Electronic properties of Ti 4 Fe 2 O oxide, a very promising hydrogen-storage material, were studied both from theoretical and experimental points of view employing the first-principles band-structure augmented plane wave + local orbitals (APW + LO) method with the WIEN2k code as well as X-ray photoelectron spectroscopy (XPS) and soft X-ray emission spectroscopy (SXES). Total and partial densities of states of the constituent atoms of Ti 4 Fe 2 O have been derived from the APW + LO calculations. The XPS valence-band spectra as well as the SXES Ti Lα, Fe Lα and O Kα bands have been measured for a series of Ti 4 Fe 2 O x oxides (x = 1.0, 0.5, and 0.25). The present APW + LO calculations reveal that, the O 2p-like states are the dominant contributors into the bottom of the valence band, whilst the top of the valence band and the bottom of the conduction band of Ti 4 Fe 2 O are dominated by contributions of the Fe 3d- and Ti 3d-like states. The APW + LO results are confirmed experimentally by a comparison on a common energy scale of the XPS valence-band spectra and the SXES Ti Lα, Fe Lα and O Kα bands of the Ti 4 Fe 2 O x oxides. The XPS Ti 2p, Fe 2p and O 1s core-level binding energies have been measured for the compounds under consideration.

  13. Tuning electronic structure and optical properties of SrTiO{sub 3} by site-specific doping by Nb with N/B from hybrid functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yanyu; Zhou, Wei; Wu, Ping, E-mail: pingwu@tju.edu.cn

    2017-07-01

    In this study, the extensive density functional theory calculations are performed to modify the electronic structure of perovskite SrTiO{sub 3} by doping with Nb and N/B. The unoccupied states induced by the Nb monodoping at the Sr or Ti site, which were passivated in the codoped systems (the substitution of Nb at Ti site with the replacement of N at O site: Nb@Ti/N@O and the substitution of Nb at Sr site with the replacement of B at O site: Nb@Sr/B@O). The charge-compensated donor-acceptor pair codoping creates the new occupied states within the band gap, which yields the absorption edge extend to visible light. And the calculated defect formation energy implies that the codoped systems are energetically favorable under the O-rich condition. Moreover, the band-edge alignment confirmed that the Nb@Ti/N@O system is desirable for the spontaneous water splitting under visible light and the Nb@Sr/B@O system can split water into hydrogen in presence of sacrificial agent. - Highlights: • A systematical study has been employed on SrTiO{sub 3} with the donor-acceptor codoping. • The donor-acceptor pair codoping yields the absorption edge extend to visible light. • The formation energy implies that the codoped systems are favorable under the O-rich condition. • The Nb@Ti/N@O system is desirable for the spontaneous water splitting under visible light. • The Nb@Sr/B@O system can split water into hydrogen in presence of sacrificial agent.

  14. Consideration of the band-gap tunability of BaSi2 by alloying with Ca or Sr based on the electronic structure calculations

    International Nuclear Information System (INIS)

    Imai, Yoji; Watanabe, Akio

    2007-01-01

    The electronic structures and total energies of BaSi 2 -SrSi 2 and BaSi 2 -CaSi 2 systems have been calculated using the first-principle pseudopotential method to clarify the band gap tunability of BaSi 2 by alloying with Sr or Ca. From an energetic consideration of the compounds where all the Ba I sites or all the Ba II sites of the BaSi 2 lattice are preferentially replaced by Sr or Ca, it is expected that the Ba I site will be preferentially replaced by Sr rather than the Ba II sites. Compounds where all the Ba II sites are replaced by Sr or all the Ba II or all the Ba I sites are replaced by Ca are energetically unfavorable compared to the undissolved system of BaSi 2 and SrSi 2 or CaSi 2 . The effect of the addition of Sr or Ca into the BaSi 2 lattice on the gap value is different depending on the replaced sites of Ba. The replacement of Ba I site by Sr will broaden the band gap of BaSi 2 , which is consistent with the observed results

  15. A Mathematica package for calculation of planar channeling radiation spectra of relativistic electrons channeled in a diamond-structure single crystal (quantum approach)

    Science.gov (United States)

    Azadegan, B.

    2013-03-01

    The presented Mathematica code is an efficient tool for simulation of planar channeling radiation spectra of relativistic electrons channeled along major crystallographic planes of a diamond-structure single crystal. The program is based on the quantum theory of channeling radiation which has been successfully applied to study planar channeling at electron energies between 10 and 100 MeV. Continuum potentials for different planes of diamond, silicon and germanium single crystals are calculated using the Doyle-Turner approximation to the atomic scattering factor and taking thermal vibrations of the crystal atoms into account. Numerical methods are applied to solve the one-dimensional Schrödinger equation. The code is designed to calculate the electron wave functions, transverse electron states in the planar continuum potential, transition energies, line widths of channeling radiation and depth dependencies of the population of quantum states. Finally the spectral distribution of spontaneously emitted channeling radiation is obtained. The simulation of radiation spectra considerably facilitates the interpretation of experimental data. Catalog identifier: AEOH_v1_0 Program summary URL:http://cpc.cs.qub.ac.uk/summaries/AEOH_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 446 No. of bytes in distributed program, including test data, etc.: 209805 Distribution format: tar.gz Programming language: Mathematica. Computer: Platforms on which Mathematica is available. Operating system: Operating systems on which Mathematica is available. RAM: 1 MB Classification: 7.10. Nature of problem: Planar channeling radiation is emitted by relativistic charged particles during traversing a single crystal in direction parallel to a crystallographic plane. Channeling is modeled as the motion

  16. Excited state electron affinity calculations for aluminum

    Science.gov (United States)

    Hussein, Adnan Yousif

    2017-08-01

    Excited states of negative aluminum ion are reviewed, and calculations of electron affinities of the states (3s^23p^2)^1D and (3s3p^3){^5}{S}° relative to the (3s^23p)^2P° and (3s3p^2)^4P respectively of the neutral aluminum atom are reported in the framework of nonrelativistic configuration interaction (CI) method. A priori selected CI (SCI) with truncation energy error (Bunge in J Chem Phys 125:014107, 2006) and CI by parts (Bunge and Carbó-Dorca in J Chem Phys 125:014108, 2006) are used to approximate the valence nonrelativistic energy. Systematic studies of convergence of electron affinity with respect to the CI excitation level are reported. The calculated value of the electron affinity for ^1D state is 78.675(3) meV. Detailed Calculations on the ^5S°c state reveals that is 1216.8166(3) meV below the ^4P state.

  17. Electronic structure of superlattices

    International Nuclear Information System (INIS)

    Altarelli, M.

    1987-01-01

    Calculations of electronic states in semiconductor superlattices are briefly reviewed, with emphasis on the envelope-function method and on comparison with experiments. The energy levels in presence of external magnetic fields are discussed and compared to magneto-optical experiments. (author) [pt

  18. Numerical performance and throughput benchmark for electronic structure calculations in PC-Linux systems with new architectures, updated compilers, and libraries.

    Science.gov (United States)

    Yu, Jen-Shiang K; Hwang, Jenn-Kang; Tang, Chuan Yi; Yu, Chin-Hui

    2004-01-01

    A number of recently released numerical libraries including Automatically Tuned Linear Algebra Subroutines (ATLAS) library, Intel Math Kernel Library (MKL), GOTO numerical library, and AMD Core Math Library (ACML) for AMD Opteron processors, are linked against the executables of the Gaussian 98 electronic structure calculation package, which is compiled by updated versions of Fortran compilers such as Intel Fortran compiler (ifc/efc) 7.1 and PGI Fortran compiler (pgf77/pgf90) 5.0. The ifc 7.1 delivers about 3% of improvement on 32-bit machines compared to the former version 6.0. Performance improved from pgf77 3.3 to 5.0 is also around 3% when utilizing the original unmodified optimization options of the compiler enclosed in the software. Nevertheless, if extensive compiler tuning options are used, the speed can be further accelerated to about 25%. The performances of these fully optimized numerical libraries are similar. The double-precision floating-point (FP) instruction sets (SSE2) are also functional on AMD Opteron processors operated in 32-bit compilation, and Intel Fortran compiler has performed better optimization. Hardware-level tuning is able to improve memory bandwidth by adjusting the DRAM timing, and the efficiency in the CL2 mode is further accelerated by 2.6% compared to that of the CL2.5 mode. The FP throughput is measured by simultaneous execution of two identical copies of each of the test jobs. Resultant performance impact suggests that IA64 and AMD64 architectures are able to fulfill significantly higher throughput than the IA32, which is consistent with the SpecFPrate2000 benchmarks.

  19. Electronic structure of crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2}: LCAO calculations with the basis set optimization

    Energy Technology Data Exchange (ETDEWEB)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V [Department of Quantum Chemistry, St. Petersburg State University, University Prospect 26, Stary Peterghof, St. Petersburg, 198504 (Russian Federation)], E-mail: re1973@re1973.spb.edu

    2008-06-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U{sub 2}N{sub 3} and UN{sub 2} are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U{sub 2}N{sub 3} crystals; UN{sub 2} crystal has the semiconducting nature.

  20. Electronic structure of crystalline uranium nitrides UN, U2N3 and UN2: LCAO calculations with the basis set optimization

    International Nuclear Information System (INIS)

    Evarestov, R A; Panin, A I; Bandura, A V; Losev, M V

    2008-01-01

    The results of LCAO DFT calculations of lattice parameters, cohesive energy and bulk modulus of the crystalline uranium nitrides UN, U 2 N 3 and UN 2 are presented and discussed. The LCAO computer codes Gaussian03 and Crystal06 are applied. The calculations are made with the uranium atom relativistic effective small core potential by Stuttgart-Cologne group (60 electrons in the core). The calculations include the U atom basis set optimization. Powell, Hooke-Jeeves, conjugated gradient and Box methods are implemented in the author's optimization package, being external to the codes for molecular and periodic calculations. The basis set optimization in LCAO calculations improves the agreement of the lattice parameter and bulk modulus of UN crystal with the experimental data, the change of the cohesive energy due to the optimization is small. The mixed metallic-covalent chemical bonding is found both in LCAO calculations of UN and U 2 N 3 crystals; UN 2 crystal has the semiconducting nature

  1. Electron stopping powers for transport calculations

    International Nuclear Information System (INIS)

    Berger, M.J.

    1988-01-01

    The reliability of radiation transport calculations depends on the accuracy of the input cross sections. Therefore, it is essential to review and update the cross sections from time to time. Even though the main interest of the author's group at NBS is in transport calculations and their applications, the group spends almost as much time on the analysis and preparation of cross sections as on the development of transport codes. Stopping powers, photon attenuation coefficients, bremsstrahlung cross sections, and elastic-scattering cross sections in recent years have claimed attention. This chapter deals with electron stopping powers (with emphasis on collision stopping powers), and reviews the state of the art as reflected by Report 37 of the International Commission on Radiation Units and Measurements

  2. DFT calculations of strain and interface effects on electronic structures and magnetic properties of L10-FePt/Ag heterojunction of GMR applications

    Science.gov (United States)

    Pramchu, Sittichain; Jaroenjittichai, Atchara Punya; Laosiritaworn, Yongyut

    2018-03-01

    In this work, density functional theory (DFT) was employed to investigate the effect of strain and interface on electronic structures and magnetic properties of L10-FePt/Ag heterojunction. Two possible interface structures of L10-FePt(001)/Ag(001), that is, interface between Fe and Ag layers (Fe/Ag) and between Pt and Ag layers (Pt/Ag), were inspected. It was found that Pt/Ag interface is more stable than Fe/Ag interface due to its lower formation energy. Further, under the lattice mismatch induced tensile strain, the enhancement of magnetism for both Fe/Ag and Pt/Ag interface structures has been found to have progressed, though the magnetic moments of "interfacial" Fe and Pt atoms have been found to have decreased. To explain this further, the local density of states (LDOS) analysis suggests that interaction between Fe (Pt) and Ag near Fe/Ag (Pt/Ag) interface leads to spin symmetry breaking of the Ag atom and hence induces magnetism magnitude. In contrast, the magnetic moments of interfacial Fe and Pt atoms reduce because of the increase in the electronic states near the Fermi level of the minority-spin electrons. In addition, the significant enhancements of the LDOS near the Fermi levels of the minority-spin electrons signify the boosting of the transport properties of the minority-spin electrons and hence the spin-dependent electron transport at this ferromagnet/metal interface. From this work, it is expected that this clarification of the interfacial magnetism may inspire new innovation on how to improve spin-dependent electron transport for enhancing the giant magnetoresistance (GMR) ratio of potential GMR-based spintronic devices.

  3. DFT calculations of strain and interface effects on electronic structures and magnetic properties of L10-FePt/Ag heterojunction of GMR applications

    Directory of Open Access Journals (Sweden)

    Sittichain Pramchu

    2018-03-01

    Full Text Available In this work, density functional theory (DFT was employed to investigate the effect of strain and interface on electronic structures and magnetic properties of L10-FePt/Ag heterojunction. Two possible interface structures of L10-FePt(001/Ag(001, that is, interface between Fe and Ag layers (Fe/Ag and between Pt and Ag layers (Pt/Ag, were inspected. It was found that Pt/Ag interface is more stable than Fe/Ag interface due to its lower formation energy. Further, under the lattice mismatch induced tensile strain, the enhancement of magnetism for both Fe/Ag and Pt/Ag interface structures has been found to have progressed, though the magnetic moments of “interfacial” Fe and Pt atoms have been found to have decreased. To explain this further, the local density of states (LDOS analysis suggests that interaction between Fe (Pt and Ag near Fe/Ag (Pt/Ag interface leads to spin symmetry breaking of the Ag atom and hence induces magnetism magnitude. In contrast, the magnetic moments of interfacial Fe and Pt atoms reduce because of the increase in the electronic states near the Fermi level of the minority-spin electrons. In addition, the significant enhancements of the LDOS near the Fermi levels of the minority-spin electrons signify the boosting of the transport properties of the minority-spin electrons and hence the spin-dependent electron transport at this ferromagnet/metal interface. From this work, it is expected that this clarification of the interfacial magnetism may inspire new innovation on how to improve spin-dependent electron transport for enhancing the giant magnetoresistance (GMR ratio of potential GMR-based spintronic devices.

  4. Electronic and magnetic structures of Fe{sub 3}O{sub 4} ferrimagnetic investigated by first principle, mean field and series expansions calculations

    Energy Technology Data Exchange (ETDEWEB)

    Masrour, R., E-mail: rachidmasrour@hotmail.com [Laboratory of Materials, Processes, Environment and Quality, Cady Ayyed University, National School of Applied Sciences, 63 46000, Safi (Morocco); LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Hlil, E.K. [Institut Néel, CNRS et Université Joseph Fourier, BP 166, F-38042 Grenoble cedex 9 (France); Hamedoun, M. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Benyoussef, A. [LMPHE (URAC 12), Faculty of Science, Mohammed V-Agdal University, Rabat (Morocco); Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco); Hassan II Academy of Science and Technology, Rabat (Morocco); Mounkachi, O.; El Moussaoui, H. [Institute of Nanomaterials and Nanotechnologies, MAScIR, Rabat (Morocco)

    2015-03-15

    Self-consistent ab initio calculations, based on density functional theory (DFT) approach and using a full potential linear augmented plane wave (FLAPW) method, are performed to investigate both electronic and magnetic properties of the Fe{sub 3}O{sub 4}. Polarized spin and spin–orbit coupling are included in calculations within the framework of the antiferromagnetic state between two adjacent Fe plans. Magnetic moment considered to lie along (010) axes are computed. Obtained data from ab initio calculations are used as input for the high temperature series expansions (HTSEs) calculations to compute other magnetic parameters. The exchange interactions between the magnetic atoms Fe–Fe in Fe{sub 3}O{sub 4} are given using the mean field theory. The high temperature series expansions (HTSEs) of the magnetic susceptibility of with the magnetic moments, m{sub Fe} in Fe{sub 3}O{sub 4} is given up to seventh order series in (1/k{sub B}T). The Néel temperature T{sub N} is obtained by HTSEs of the magnetic susceptibility series combined with the Padé approximant method. The critical exponent γ associated with the magnetic susceptibility is deduced as well. - Highlights: • Ab initio calculations, based on DFT approach and FLAPW are used to study the electronic properties of Fe{sub 3}O{sub 4}. • Magnetic moments of Fe{sub 1} and Fe{sub 2} are estimated to −/+3.44 µ{sub B}. • HTSE method is used to calculate the Néel temperature of Fe{sub 3}O{sub 4}.

  5. Effect of phosphorus doping on electronic structure and photocatalytic performance of g-C{sub 3}N{sub 4}: Insights from hybrid density functional calculation

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Jianjun, E-mail: jjliu@chnu.edu.cn [State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China); School of Physics and Electronic Information, Huaibei Normal University, Huaibei, Anhui 235000 (China)

    2016-07-05

    Graphitic carbon nitride (g-C{sub 3}N{sub 4}), as a promising visible-light photocatalyst, has wide applications on water splitting, pollutants decomposition and CO{sub 2} reduction. Herein, we investigated the electronic and optical property of pure and P doped g-C{sub 3}N{sub 4} using Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional method. The valuable features such as, the band structure, density of states, band decomposed charged density and optical absorption were computed to explore the role of phosphorus substitute N2 and C1 sites of g-C{sub 3}N{sub 4}.The results indicated that pure g-C{sub 3}N{sub 4} has an indirect band gap of about 2.73 eV, which is in good agreement with the experimental value. By doping P into N2 and C1 sites of g-C{sub 3}N{sub 4}, the band gap reduces to 2.03 and 2.22 eV, respectively. Optical absorption intensity of g-C{sub 3}N{sub 4} had a greatly enhancement in the visible region by doping P. Though narrowing the energy band of g-C{sub 3}N{sub 4} by doping P, conduction band and valance band edge of g-C{sub 3}N{sub 4} doping system still had enough potential to split water. Therefore, phosphorus doped g-C{sub 3}N{sub 4} is effective strategy to improve visible light response photocatalytic performance of g-C{sub 3}N{sub 4}. - Highlights: • For the first time, calculated band structure of P doped g-C{sub 3N}4 by Hybrid DFT method. • P doped g-C{sub 3N}4 narrowed band gap and enhanced optical absorption. • P doped g-C3{sub N4} enhanced the oxidation capacity of the valence band edge.

  6. Molecular Structure of 3,3-Diethylpenthane (Tetraethylmethane) in the Gas Phase As Determined by Electron Diffraction and ab Initio Calculations

    Czech Academy of Sciences Publication Activity Database

    Adler, R. W.; Allen, P. R.; Hnyk, Drahomír; Rankin, D. W. H.; Robertson, H. E.; Smart, B. A.; Gillespie, R. J.; Bytheway, I.

    1999-01-01

    Roč. 64, č. 12 (1999), s. 4226-4232 ISSN 0022-3263 Institutional research plan: CEZ:AV0Z4032918 Keywords : structure * initio calculations * 3,3-Diethylpentane Subject RIV: CC - Organic Chemistry Impact factor: 3.440, year: 1999

  7. Global nuclear-structure calculations

    International Nuclear Information System (INIS)

    Moeller, P.; Nix, J.R.

    1990-01-01

    The revival of interest in nuclear ground-state octupole deformations that occurred in the 1980's was stimulated by observations in 1980 of particularly large deviations between calculated and experimental masses in the Ra region, in a global calculation of nuclear ground-state masses. By minimizing the total potential energy with respect to octupole shape degrees of freedom in addition to ε 2 and ε 4 used originally, a vastly improved agreement between calculated and experimental masses was obtained. To study the global behavior and interrelationships between other nuclear properties, we calculate nuclear ground-state masses, spins, pairing gaps and Β-decay and half-lives and compare the results to experimental qualities. The calculations are based on the macroscopic-microscopic approach, with the microscopic contributions calculated in a folded-Yukawa single-particle potential

  8. Interplay of phase sequence and electronic structure in the modulated martensites of Mn2NiGa from first-principles calculations

    Science.gov (United States)

    Kundu, Ashis; Gruner, Markus E.; Siewert, Mario; Hucht, Alfred; Entel, Peter; Ghosh, Subhradip

    2017-08-01

    We investigate the relative stability, structural properties, and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn2NiGa by means of density functional theory. We observe that the instability in the high-temperature cubic structure first drives the system to a structure where modulation shuffles with a period of six atomic planes are taken into account. The driving mechanism for this instability is found to be the nesting of the minority band Fermi surface, in a similar way to that established for the prototype system Ni2MnGa . In agreement with experiments, we find 14M modulated structures with orthorhombic and monoclinic symmetries having energies lower than other modulated phases with the same symmetry. In addition, we also find energetically favorable 10M modulated structures which have not been observed experimentally for this system yet. The relative stability of various martensites is explained in terms of changes in the electronic structures near the Fermi level, affected mostly by the hybridization of Ni and Mn states. Our results indicate that the maximum achievable magnetic field-induced strain in Mn2NiGa would be larger than in Ni2MnGa . However, the energy costs for creating nanoscale adaptive twin boundaries are found to be one order of magnitude higher than that in Ni2MnGa .

  9. The cellular approach to band structure calculations

    International Nuclear Information System (INIS)

    Verwoerd, W.S.

    1982-01-01

    A short introduction to the cellular approach in band structure calculations is given. The linear cellular approach and its potantial applicability in surface structure calculations is given some consideration in particular

  10. Electron cyclotron heating calculations for ATF

    International Nuclear Information System (INIS)

    Goldfinger, R.C.; Batchelor, D.B.

    1986-03-01

    The RAYS geometrical optics code has been used to calculate electron cyclotron wave propagation and heating in the Advanced Toroidal Facility (ATF) device under construction at Oak Ridge National Laboratory (ORNL). The intent of this work is to predict the outcome of various heating scenarios and to give guidance in designing an optimum heating system. Particular attention is paid to the effects of wave polarization and antenna location. We investigate first and second harmonic cyclotron heating with the parameters predicted for steady-state ATF operation. We also simulate the effect of wall reflections by calculating a uniform, isotropic flux of power radiating from the wall. These results, combined with the first-pass calculations, give a qualitative picture of the heat deposition profiles. From these results we identify the compromises that represent the optimum heating strategies for the ATF model considered here. Our basic conclusions are that second harmonic heating with the extraordinary mode (X-mode) gives the best result, with fundamental ordinary mode (O-mode) heating being slightly less efficient. Assuming the antenna location is restricted to the low magnetic field side, the antenna should be placed at phi = 0 0 (the toroidal angle where the helical coils are at the sides) for fundamental heating and at phi = 15 0 (where the helical coils are at the top and bottom) for second harmonic heating. These recommendations come directly from the ray tracing results as well as from a theoretical identification of the relevant factors affecting the heating

  11. Self-consistent embedded-cluster calculations of the electronic structure of alkaline earth fluorides in the Hartree-Fock-Slater approximation

    International Nuclear Information System (INIS)

    Amaral, N.C.; Maffeo, B.; Guenzburger, D.J.R.

    1982-01-01

    Molecular orbitals calculations were performed for clusters representing the CaF 2 , SrF 2 and BaF 2 ionic crystals. The discrete variational method was employed, with the Xα approximation for the exchange interaction; a detailed investigation of different models for embedding the clusters in the solids led to a realistic description of the effect of neighbour ions in the infinite crystal. The results obtained were used to interpret optical and photoelectron data reported in the literature. In the case of CaF 2 , comparisons were made with existing band structure calculations. (Author) [pt

  12. Investigation on the electronic structures and photophysical properties of a series of cyclometalated iridium(III) complexes based on DFT/TDDFT calculations

    Energy Technology Data Exchange (ETDEWEB)

    Shang, Chunyu, E-mail: shang.chun.yu@163.com; Xu, Jie; Du, Yanqiu; Zhao, Jie

    2016-07-15

    The electronic structures and photophysical properties of a series of cyclometalated iridium (III) complexes Ir(C{sup ∧}N){sub 2}(H{sub 2}NNHCOO), including 1 [C{sup ∧}N=2-phenyl-pyridine], 2 [C{sup ∧}N=5-fluoro-2-phenylpyridine], 3 [C{sup ∧}N=2-phenyl-5-trifluoromethylpyridine], 4 [C{sup ∧}N=6-phenyl-[2, 3] bipyridinyl], 5 [C{sup ∧}N=7-phenyl-cyclopenta [4] dipyridine] and 6 [C{sup ∧}N=8-phenyl-[1, 9] phenanthroline], have been theoretically investigated based on density functional theory (DFT) and time-dependent DFT. The characteristics in phosphorescent performances have been outlined for each of the complexes in the applications in OLED. On the basis of the two simplifications presented in this paper and the available experimental data, the magnitudes of phosphorescent radiative rates for complexes 1–6 were approximately calculated to be: 5.56×10{sup 5} s{sup −1}, 2.68×10{sup 5} s{sup −1}, 1.17×10{sup 6} s{sup −1}, 9.78×10{sup 4} s{sup −1}, 5.30×10{sup 6} s{sup −1} and 6.71×10{sup 6} s{sup −1}, respectively. Meanwhile, the sequence of phosphorescent quantum efficiencies was obtained to be: Φ{sub PL}(4)<Φ{sub PL}(2)<Φ{sub PL}(1)<Φ{sub PL}(3)<Φ{sub PL}(5)<Φ{sub PL}(6), in which Φ{sub PL}(4) is by far the lowest, Φ{sub PL}(5) is much larger and Φ{sub PL}(6) is by far the largest. In contrast to complex 1, the emission wavelengths are slightly red-shifted for 2 and 3 and significantly red-shifted for 4 and 5, while the emission wavelength of 6 is slightly blue-shifted. In comparison, complexes 6 and 5 may be singled out to be the most efficient phosphorescence emitters for the applications in OLED.

  13. Structure determination of disordered organic molecules on surfaces from the Bragg spots of low-energy electron diffraction and total energy calculations

    International Nuclear Information System (INIS)

    Poon, H.C.; Weinert, M.; Saldin, D.K.; Stacchiola, D.; Zheng, T.; Tysoe, W.T.

    2004-01-01

    We show that an analysis of the intensity versus energy variation of Bragg spots due to low-energy electron diffraction from a disordered overlayer of molecules on a crystal surface allows a much more convenient method of determining the local adsorption geometries of such molecules than previously analyzed weak diffuse diffraction patterns. For the case of methanol on Pd(111), we show that the geometry determined by this means from experimental diffraction data is in excellent agreement with the predictions of density functional total energy calculations

  14. Molecular structure, electronic properties, NLO, NBO analysis and spectroscopic characterization of Gabapentin with experimental (FT-IR and FT-Raman) techniques and quantum chemical calculations

    Science.gov (United States)

    Sinha, Leena; Karabacak, Mehmet; Narayan, V.; Cinar, Mehmet; Prasad, Onkar

    2013-05-01

    Gabapentin (GP), structurally related to the neurotransmitter GABA (gamma-aminobutyric acid), mimics the activity of GABA and is also widely used in neurology for the treatment of peripheral neuropathic pain. It exists in zwitterionic form in solid state. The present communication deals with the quantum chemical calculations of energies, geometrical structure and vibrational wavenumbers of GP using density functional (DFT/B3LYP) method with 6-311++G(d,p) basis set. In view of the fact that amino acids exist as zwitterions as well as in the neutral form depending on the environment (solvent, pH, etc.), molecular properties of both the zwitterionic and neutral form of GP have been analyzed. The fundamental vibrational wavenumbers as well as their intensities were calculated and compared with experimental FT-IR and FT-Raman spectra. The fundamental assignments were done on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanical (SQM) method. The electric dipole moment, polarizability and the first hyperpolarizability values of the GP have been calculated at the same level of theory and basis set. The nonlinear optical (NLO) behavior of zwitterionic and neutral form has been compared. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization has been analyzed using natural bond orbital analysis. Ultraviolet-visible (UV-Vis) spectrum of the title molecule has also been calculated using TD-DFT method. The thermodynamic properties of both the zwitterionic and neutral form of GP at different temperatures have been calculated.

  15. Electronic structure of Ca, Sr, and Ba under pressure.

    Science.gov (United States)

    Animalu, A. O. E.; Heine, V.; Vasvari, B.

    1967-01-01

    Electronic band structure calculations phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure electronic band structure calculations for fcc phase of Ca, Sr and Ba over wide range of atomic volumes under pressure

  16. Discovery of a Red-Emitting Li3RbGe8O18:Mn4+ Phosphor in the Alkali-Germanate System: Structural Determination and Electronic Calculations.

    Science.gov (United States)

    Singh, Satendra Pal; Kim, Minseuk; Park, Woon Bae; Lee, Jin-Woong; Sohn, Kee-Sun

    2016-10-17

    A solid-state combinatorial chemistry approach, which used the A-Ge-O (A = Li, K, Rb) system doped with a small amount of Mn 4+ as an activator, was adopted in a search for novel red-emitting phosphors. The A site may have been composed of either a single alkali metal ion or of a combination of them. This approach led to the discovery of a novel phosphor in the above system with the chemical formula Li 3 RbGe 8 O 18 :Mn 4+ . The crystal structure of this novel phosphor was solved via direct methods, and subsequent Rietveld refinement revealed a trigonal structure in the P3̅1m space group. The discovered phosphor is believed to be novel in the sense that neither the crystal structure nor the chemical formula matches any of the prototype structures available in the crystallographic information database (ICDD or ICSD). The measured photoluminescence intensity that peaked at a wavelength of 667 nm was found to be much higher than the best intensity obtained among all the existing A 2 Ge 4 O 9 (A = Li, K, Rb) compounds in the alkali-germanate system. An ab initio calculation based on density function theory (DFT) was conducted to verify the crystal structure model and compare the calculated value of the optical band gap with the experimental results. The optical band gap obtained from diffuse reflectance measurement (5.26 eV) and DFT calculation (4.64 eV) results were in very good agreement. The emission wavelength of this phosphor that exists in the deep red region of the electromagnetic spectrum may be very useful for increasing the color gamut of LED-based display devices such as ultrahigh-definition television (UHDTV) as per the ITU-R BT.2020-2 recommendations and also for down-converter phosphors that are used in solar-cell applications.

  17. Instructional Approach to Molecular Electronic Structure Theory

    Science.gov (United States)

    Dykstra, Clifford E.; Schaefer, Henry F.

    1977-01-01

    Describes a graduate quantum mechanics projects in which students write a computer program that performs ab initio calculations on the electronic structure of a simple molecule. Theoretical potential energy curves are produced. (MLH)

  18. Techniques of nuclear structure calculations

    International Nuclear Information System (INIS)

    Dyson, R.D.

    1967-04-01

    The quasiparticle method for identical particles interacting through pairing forces has been extended by others for use with systems of neutrons and protons. The method is to project isospin from separately considered neutron and proton quasiparticle wavefunctions. This is discussed in detail, and it seems that the projection may not be important. Therefore unprojected quasiparticle wavefunctions are tried with some success as a basis of states in which to diagonalize a realistic nuclear Hamiltonian. Brief unrelated calculations on nuclei of mass 19 and the SU(3) classification of states in the p-f shell are also presented. (author)

  19. Structures, stability, magnetic moments and growth strategies of the Fe_nN (n = 1–7) clusters: All-electron density functional theory calculations

    International Nuclear Information System (INIS)

    Li, Zhi; Zhao, Zhen

    2017-01-01

    The geometries, electronic properties, magnetic moments and growth strategies of the Fe_nN (n = 1–7) clusters are investigated using all-electron density functional theory. The results show that N doping significantly distorts the Fe_n clusters. Fe_4N and Fe_6N clusters are more stable structures than other considered Fe_nN clusters. Local peaks of HOMO-LUMO gap curve are found at n = 3, 7, implying that the chemical stability of the Fe_3N and Fe_7N clusters is higher. Fe_2N, Fe_4N and Fe_6N clusters have larger magnetic moments compared to other considered Fe_nN (n = 1–7) clusters. It can be seen that the Fe_5 clusters are easier to adsorb a Fe atom while the Fe_4 clusters are easier to adsorb a N atom. The considered Fe_mN clusters prefer to adsorb a Fe atom and larger Fe_mN clusters are easier to grow. - Highlights: • The structural stability of the Fe_4N and Fe_6N clusters is higher. • The chemical stability of the Fe_3N and Fe_7N clusters is higher. • Fe_5 clusters are easier to adsorb a Fe atom while Fe_4 clusters are easier to adsorb a N atom. • Fe_nN clusters prefer to adsorb a Fe atom.

  20. First-principles calculations of the electronic structure and optical properties of K1−xNaxTaO3 (x=0, 0.25, 0.5, 0.75, 1)

    International Nuclear Information System (INIS)

    Zhao, Na; Wang, Yue-Hua; Wang, Qing-Xi; Hu, Wen-Jing

    2012-01-01

    The first-principles calculations are performed to investigate the cubic phase composite K 1−x Na x TaO 3 (x=0, 0.25, 0.5, 0.75, 1), by using density functional theory (DFT) with the full potential linearized augmented plane wave (FP-LAPW) method. The energy band structures, density of states (DOS), electron density and optical properties are obtained. The results show that Na ion plays an important role in K 1−x Na x TaO 3 . With the content of Na ion increasing, the changes of lattice parameters, energy gaps, bond lengths and optical properties of K 1−x Na x TaO 3 are regular. Moreover, the dependence of ferroelectric photocatalysis on both optical properties and internal electronic structure are analyzed in detail. It is proposed that the doped materials are promising photocatalytic materials. - Graphical abstract: The density of states (DOS) of K 1−x Na x TaO 3 (x=0.5). Highlights: ► The first-principles calculations are performed, by using DFT with FP-LAPW method. ► The changes of internal electronic structure and optical property of doped materials are regular. ► The dependence of ferroelectric photocatalysis on optical properties is analyzed. ► The dependence of ferroelectric photocatalysis on internal electronic structure is analyzed. ► The doped materials are promising photocatalytic materials.

  1. Electronic structure of lanthanide scandates

    Science.gov (United States)

    Mizzi, Christopher A.; Koirala, Pratik; Marks, Laurence D.

    2018-02-01

    X-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdSc O3,TbSc O3 , and DySc O3 . X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA +U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA +U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln 4 f ,O 2 p , and Sc 3 d states, in agreement with previous work. However, contrary to previous work the minority Ln 4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln 4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

  2. Solid state {sup 1}H spin-lattice relaxation and isolated-molecule and cluster electronic structure calculations in organic molecular solids: The relationship between structure and methyl group and t-butyl group rotation

    Energy Technology Data Exchange (ETDEWEB)

    Wang, Xianlong, E-mail: WangXianlong@uestc.edu.cn, E-mail: pbeckman@brynmawr.edu [Key Laboratory for NeuroInformation of Ministry of Education, School of Life Science and Technology, University of Electronic Science and Technology of China, 4 North Jianshe Rd., 2nd Section, Chengdu 610054 (China); Mallory, Frank B. [Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States); Mallory, Clelia W. [Department of Chemistry, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States); Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6323 (United States); Odhner, Hosanna R.; Beckmann, Peter A., E-mail: WangXianlong@uestc.edu.cn, E-mail: pbeckman@brynmawr.edu [Department of Physics, Bryn Mawr College, 101 North Merion Ave., Bryn Mawr, Pennsylvania 19010-2899 (United States)

    2014-05-21

    We report ab initio density functional theory electronic structure calculations of rotational barriers for t-butyl groups and their constituent methyl groups both in the isolated molecules and in central molecules in clusters built from the X-ray structure in four t-butyl aromatic compounds. The X-ray structures have been reported previously. We also report and interpret the temperature dependence of the solid state {sup 1}H nuclear magnetic resonance spin-lattice relaxation rate at 8.50, 22.5, and 53.0 MHz in one of the four compounds. Such experiments for the other three have been reported previously. We compare the computed barriers for methyl group and t-butyl group rotation in a central target molecule in the cluster with the activation energies determined from fitting the {sup 1}H NMR spin-lattice relaxation data. We formulate a dynamical model for the superposition of t-butyl group rotation and the rotation of the t-butyl group's constituent methyl groups. The four compounds are 2,7-di-t-butylpyrene, 1,4-di-t-butylbenzene, 2,6-di-t-butylnaphthalene, and 3-t-butylchrysene. We comment on the unusual ground state orientation of the t-butyl groups in the crystal of the pyrene and we comment on the unusually high rotational barrier of these t-butyl groups.

  3. The electronic structures of solids

    CERN Document Server

    Coles, B R

    2013-01-01

    The Electronic Structures of Solids aims to provide students of solid state physics with the essential concepts they will need in considering properties of solids that depend on their electronic structures and idea of the electronic character of particular materials and groups of materials. The book first discusses the electronic structure of atoms, including hydrogen atom and many-electron atom. The text also underscores bonding between atoms and electrons in metals. Discussions focus on bonding energies and structures in the solid elements, eigenstates of free-electron gas, and electrical co

  4. Structures, stability, magnetic moments and growth strategies of the Fe{sub n}N (n = 1–7) clusters: All-electron density functional theory calculations

    Energy Technology Data Exchange (ETDEWEB)

    Li, Zhi, E-mail: lizhi81723700@163.com [School of Materials and Metallurgy, University of Science and Technology Liaoning, Anshan, 114051 (China); Zhao, Zhen [School of Chemistry and Life Science, Anshan Normal University, Anshan, 114007 (China)

    2017-02-01

    The geometries, electronic properties, magnetic moments and growth strategies of the Fe{sub n}N (n = 1–7) clusters are investigated using all-electron density functional theory. The results show that N doping significantly distorts the Fe{sub n} clusters. Fe{sub 4}N and Fe{sub 6}N clusters are more stable structures than other considered Fe{sub n}N clusters. Local peaks of HOMO-LUMO gap curve are found at n = 3, 7, implying that the chemical stability of the Fe{sub 3}N and Fe{sub 7}N clusters is higher. Fe{sub 2}N, Fe{sub 4}N and Fe{sub 6}N clusters have larger magnetic moments compared to other considered Fe{sub n}N (n = 1–7) clusters. It can be seen that the Fe{sub 5} clusters are easier to adsorb a Fe atom while the Fe{sub 4} clusters are easier to adsorb a N atom. The considered Fe{sub m}N clusters prefer to adsorb a Fe atom and larger Fe{sub m}N clusters are easier to grow. - Highlights: • The structural stability of the Fe{sub 4}N and Fe{sub 6}N clusters is higher. • The chemical stability of the Fe{sub 3}N and Fe{sub 7}N clusters is higher. • Fe{sub 5} clusters are easier to adsorb a Fe atom while Fe{sub 4} clusters are easier to adsorb a N atom. • Fe{sub n}N clusters prefer to adsorb a Fe atom.

  5. Ab Initio factorized LCAO calculations of the electronic band structure of ZnSe, ZnS, and the (ZnSe)1(ZnS)1 strained-layer superlattice

    International Nuclear Information System (INIS)

    Marshall, T.S.; Wilson, T.M.

    1992-01-01

    The authors report on the results of electronic band structure calculations of bulk ZnSe, bulk ZnS and the (ZnSe) 1 (ZnS) 1 , strained-layer superlattice (SLS) using the ab initio factorized linear combination of atomic orbitals method. The bulk calculations were done using the standard primitive nonrectangular 2-atom zinc blende unit cell, while the SLS calculation was done using a primitive tetragonal 4-atom unit cell modeled from the CuAu I structure. The analytic fit to the SLS crystalline potential was determined by using the nonlinear coefficients from the bulk fits. The CPU time saved by factorizing the energy matrix integrals and using a rectangular unit cell is discussed

  6. Electronic, structural and magnetic studies of niobium borides of group 8 transition metals, Nb2MB2 (M=Fe, Ru, Os) from first principles calculations

    International Nuclear Information System (INIS)

    Touzani, Rachid St.; Fokwa, Boniface P.T.

    2014-01-01

    The Nb 2 FeB 2 phase (U 3 Si 2 -type, space group P4/mbm, no. 127) is known for almost 50 years, but until now its magnetic properties have not been investigated. While the synthesis of Nb 2 OsB 2 (space group P4/mnc, no. 128, a twofold superstructure of U 3 Si 2 -type) with distorted Nb-layers and Os 2 -dumbbells was recently achieved, “Nb 2 RuB 2 ” is still not synthesized and its crystal structure is yet to be revealed. Our first principles density functional theory (DFT) calculations have confirmed not only the experimental structures of Nb 2 FeB 2 and Nb 2 OsB 2 , but also predict “Nb 2 RuB 2 ” to crystalize with the Nb 2 OsB 2 structure type. According to chemical bonding analysis, the homoatomic B–B interactions are optimized and very strong, but relatively strong heteroatomic M–B, B–Nb and M–Nb bonds (M=Fe, Ru, Os) are also found. These interactions, which together build a three-dimensional network, are mainly responsible for the structural stability of these ternary borides. The density-of-states at the Fermi level predicts metallic behavior, as expected, from metal-rich borides. Analysis of possible magnetic structures concluded preferred antiferromagnetic ordering for Nb 2 FeB 2 , originating from ferromagnetic interactions within iron chains and antiferromagnetic exchange interactions between them. -- Graphical abstract: Nb 2 FeB 2 (U 3 Si 2 structure type, space group P4/mbm, no. 127) is predicted to order antiferromagnetically, due to the presence of iron chains which show ferromagnetic interactions in the chains and antiferromagnetic interactions between them. “Nb 2 RuB 2 ” is predicted to crystallize with the recently discovered Nb 2 OsB 2 twofold superstructure (space group P4/mnc, no. 128) of U 3 Si 2 structure type. The building of ruthenium dumbbells instead of chains along [001] is found to be responsible for the stabilization of this superstructure. Highlights: • Nb 2 FeB 2 is predicted to order antiferromagnetically.

  7. Magneto-Structural Correlations in Pseudotetrahedral Forms of the [Co(SPh)4]2- Complex Probed by Magnetometry, MCD Spectroscopy, Advanced EPR Techniques, and ab Initio Electronic Structure Calculations.

    Science.gov (United States)

    Suturina, Elizaveta A; Nehrkorn, Joscha; Zadrozny, Joseph M; Liu, Junjie; Atanasov, Mihail; Weyhermüller, Thomas; Maganas, Dimitrios; Hill, Stephen; Schnegg, Alexander; Bill, Eckhard; Long, Jeffrey R; Neese, Frank

    2017-03-06

    The magnetic properties of pseudotetrahedral Co(II) complexes spawned intense interest after (PPh 4 ) 2 [Co(SPh) 4 ] was shown to be the first mononuclear transition-metal complex displaying slow relaxation of the magnetization in the absence of a direct current magnetic field. However, there are differing reports on its fundamental magnetic spin Hamiltonian (SH) parameters, which arise from inherent experimental challenges in detecting large zero-field splittings. There are also remarkable changes in the SH parameters of [Co(SPh) 4 ] 2- upon structural variations, depending on the counterion and crystallization conditions. In this work, four complementary experimental techniques are utilized to unambiguously determine the SH parameters for two different salts of [Co(SPh) 4 ] 2- : (PPh 4 ) 2 [Co(SPh) 4 ] (1) and (NEt 4 ) 2 [Co(SPh) 4 ] (2). The characterization methods employed include multifield SQUID magnetometry, high-field/high-frequency electron paramagnetic resonance (HF-EPR), variable-field variable-temperature magnetic circular dichroism (VTVH-MCD), and frequency domain Fourier transform THz-EPR (FD-FT THz-EPR). Notably, the paramagnetic Co(II) complex [Co(SPh) 4 ] 2- shows strong axial magnetic anisotropy in 1, with D = -55(1) cm -1 and E/D = 0.00(3), but rhombic anisotropy is seen for 2, with D = +11(1) cm -1 and E/D = 0.18(3). Multireference ab initio CASSCF/NEVPT2 calculations enable interpretation of the remarkable variation of D and its dependence on the electronic structure and geometry.

  8. Final disposal room structural response calculations

    International Nuclear Information System (INIS)

    Stone, C.M.

    1997-08-01

    Finite element calculations have been performed to determine the structural response of waste-filled disposal rooms at the WIPP for a period of 10,000 years after emplacement of the waste. The calculations were performed to generate the porosity surface data for the final set of compliance calculations. The most recent reference data for the stratigraphy, waste characterization, gas generation potential, and nonlinear material response have been brought together for this final set of calculations

  9. Synthesis, electronic structure investigation of 3-pentyl-2,6-di(furan-2-yl)piperidin-4-one by FT-IR, FT-Raman and UV-Visible spectral studies and ab initio/DFT calculations.

    Science.gov (United States)

    Arockia Doss, M; Savithiri, S; Rajarajan, G; Thanikachalam, V; Anbuselvan, C

    2015-12-05

    FT-IR and FT-Raman spectra of 3-pentyl-2,6-di(furan-2-yl) piperidin-4-one (3-PFPO) were recorded in the solid phase. The structural and spectroscopic analyses of 3-PFPO were made by using B3LYP/HF level with 6-311++G(d, p) basis set. The fundamental vibrations are assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method and PQS program. Comparison of the observed fundamental vibrational frequencies of 3-PFPO with calculated results by HF and DFT methods indicates that B3LYP is superior to HF method for molecular vibrational problems. The electronic properties such as excitation energies, oscillator strength, wavelengths and HOMO-LUMO energies were obtained by time-dependent DFT (TD-DFT) approach. The polarizability and first order hyperpolarizability of the title molecule were calculated and interpreted. The hyperconjugative interaction energy (E((2))) and electron densities of donor (i) and acceptor (j) bonds were calculated using NBO analysis. In addition, MEP and atomic charges of carbon, nitrogen, oxygen and hydrogen were calculated using B3LYP/6-311++G(d, p) level theory. Moreover, thermodynamic properties (heat capacities, entropy and enthalpy) of the title compound at different temperatures were calculated in gas phase. Copyright © 2015 Elsevier B.V. All rights reserved.

  10. Structural, electronic, topological and vibrational properties of a series of N-benzylamides derived from Maca (Lepidium meyenii) combining spectroscopic studies with ONION calculations

    Science.gov (United States)

    Chain, Fernando E.; Ladetto, María Florencia; Grau, Alfredo; Catalán, César A. N.; Brandán, Silvia Antonia

    2016-02-01

    In the present work, the structural, topological and vibrational properties of four members of the N-benzylamides series derived from Maca (Lepidium meyenii) whose names are, N-benzylpentadecanamide, N-benzylhexadecanamide, N-benzylheptadecanamide and N-benzyloctadecanamide, were studied combining the FTIR, FT-Raman and 1H and 13C-NMR spectroscopies with density functional theory (DFT) and ONION calculations. Furthermore, the N-benzylacetamide, N-benzylpropilamide and N-benzyl hexanamide derivatives were also studied in order to compare their properties with those computed for the four macamides. These seven N-benzylamides series have a common structure, C8H8NO-R, being R the side chain [-(CH2)n-CH3] with a variable n number of CH2 groups. Here, the atomic charges, molecular electrostatic potentials, stabilization energies, topological properties of those macamides were analyzed as a function of the number of C atoms of the side chain while the frontier orbitals were used to compute the gap energies and some descriptors in order to predict their reactivities and behaviors in function of the longitude of the side chain. Here, the force fields, the complete vibrational assignments and the corresponding force constants were only reported for N-benzylacetamide, N-benzyl hexanamide and N-benzylpentadecanamide due to the high number of vibration normal modes that present the remains macamides.

  11. Lattice and Valence Electronic Structures of Crystalline Octahedral Molybdenum Halide Clusters-Based Compounds, Cs2[Mo6X14] (X = Cl, Br, I), Studied by Density Functional Theory Calculations.

    Science.gov (United States)

    Saito, Norio; Cordier, Stéphane; Lemoine, Pierric; Ohsawa, Takeo; Wada, Yoshiki; Grasset, Fabien; Cross, Jeffrey S; Ohashi, Naoki

    2017-06-05

    The electronic and crystal structures of Cs 2 [Mo 6 X 14 ] (X = Cl, Br, I) cluster-based compounds were investigated by density functional theory (DFT) simulations and experimental methods such as powder X-ray diffraction, ultraviolet-visible spectroscopy, and X-ray photoemission spectroscopy (XPS). The experimentally determined lattice parameters were in good agreement with theoretically optimized ones, indicating the usefulness of DFT calculations for the structural investigation of these clusters. The calculated band gaps of these compounds reproduced those experimentally determined by UV-vis reflectance within an error of a few tenths of an eV. Core-level XPS and effective charge analyses indicated bonding states of the halogens changed according to their sites. The XPS valence spectra were fairly well reproduced by simulations based on the projected electron density of states weighted with cross sections of Al K α , suggesting that DFT calculations can predict the electronic properties of metal-cluster-based crystals with good accuracy.

  12. Self-healing diffusion quantum Monte Carlo algorithms: methods for direct reduction of the fermion sign error in electronic structure calculations

    International Nuclear Information System (INIS)

    Reboredo, F.A.; Hood, R.Q.; Kent, P.C.

    2009-01-01

    We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. The formalism is based on the DMC mixed estimator of the ground state probability density. We take advantage of a basic property of the walker configuration distribution generated in a DMC calculation, to (i) project-out a multi-determinant expansion of the fixed node ground state wave function and (ii) to define a cost function that relates the interacting-ground-state-fixed-node and the non-interacting trial wave functions. We show that (a) locally smoothing out the kink of the fixed-node ground-state wave function at the node generates a new trial wave function with better nodal structure and (b) we argue that the noise in the fixed-node wave function resulting from finite sampling plays a beneficial role, allowing the nodes to adjust towards the ones of the exact many-body ground state in a simulated annealing-like process. Based on these principles, we propose a method to improve both single determinant and multi-determinant expansions of the trial wave function. The method can be generalized to other wave function forms such as pfaffians. We test the method in a model system where benchmark configuration interaction calculations can be performed and most components of the Hamiltonian are evaluated analytically. Comparing the DMC calculations with the exact solutions, we find that the trial wave function is systematically improved. The overlap of the optimized trial wave function and the exact ground state converges to 100% even starting from wave functions orthogonal to the exact ground state. Similarly, the DMC total energy and density converges to the exact solutions for the model. In the optimization process we find an optimal non-interacting nodal potential of density-functional-like form whose existence was predicted in a previous publication (Phys. Rev. B 77 245110 (2008)). Tests of the method are

  13. Electronic structure calculations and optical properties of a new organic-inorganic luminescent perovskite: (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2}

    Energy Technology Data Exchange (ETDEWEB)

    Abid, H., E-mail: haithamlpa@yahoo.fr [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia); Institut Neel, CNRS-Universite J. Fourier, BP 166, 38042 Grenoble (France); Samet, A.; Dammak, T. [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia); Mlayah, A. [Centre d' Elaboration de Materiaux et d' Etudes Structurales (CEMES), CNRS-Universite de Toulouse, 29 rue Jeanne Marvig, 31055 Toulouse (France); Hlil, E.K. [Institut Neel, CNRS-Universite J. Fourier, BP 166, 38042 Grenoble (France); Abid, Y. [Laboratoire de Physique Appliquee, Faculte des sciences, Universite de Sfax (Tunisia)

    2011-08-15

    (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2} compound is a new crystal belonging to the large hybrid organic-inorganic perovskites compounds family. Optical properties are investigated by optical absorption UV-visible and photoluminescence (PL) techniques. Bands to band absorption peak at 2.44 eV as well as an extremely strong yellow-green photoluminescence emission at 2.17 eV is observed at room temperature. First principle calculations based on the DFT and FLAPW methods combined with LDA approximation are performed as well. Density of state close to the gap is presented and discussed in terms of optical absorption and photoluminescence experimental results. The perfect agreement between experimental data and electronic structure calculations is highlighted. - Highlights: > (C{sub 9}H{sub 19}NH{sub 3}){sub 2}PbI{sub 2}Br{sub 2} compound is a new crystal with strong yellow-green PL emission at 2.17 eV. > Calculations based on DFT and FLAPW method combined with LDA approximation are performed. > Gap, optical transitions and exciton presence were predicted from density of states. > Agreement between experimental data and electronic structure calculations.

  14. Structural, electronic and magnetic properties of LaCr2Si2C: Ab initio calculation, mean field approximation and Monte-Carlo simulation

    Science.gov (United States)

    Endichi, A.; Zaari, H.; Benyoussef, A.; El Kenz, A.

    2018-06-01

    The magnetic behavior of LaCr2Si2C compound is investigated in this work, using first principle methods, Monte Carlo simulation (MCS) and mean field approximation (MFA). The structural, electronic and magnetic properties are described using ab initio method in the framework of the Generalized Gradient Approximation (GGA), and the Full Potential-Linearized Augmented Plane Wave (FP-LAPW) method implemented in the WIEN2K packages. We have also computed the coupling terms between magnetic atoms which are used in Hamiltonian model. A theoretical study realized by mean field approximation and Monte Carlo Simulation within the Ising model is used to more understand the magnetic properties of this compound. Thereby, our results showed a ferromagnetic ordering of the Cr magnetic moments below the Curie temperature of 30 K (Tc magnetization, the energy, the specific heat and the susceptibility. This material shows the small sign of supra-conductivity; and future researches could be focused to enhance the transport and magnetic properties of this system.

  15. Electronic structure and tautomerism of thioamides

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); McGlynn, Sean P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2016-05-15

    Highlights: • Electronic structure of thioamide group and its relation to Lewis basicity. • Tautomerism of the (thio)amide groups. • Substituent effects on the electronic structure of (thio)amide group. - Abstract: The electronic structures of several thioamides have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of thioamide derivatives are discussed. The predominant tautomers in the gas phase are of keto–(thio)keto form. The addition of cyclohexanone moiety to the thioamide group enhances the Lewis base character of the sulfur atom. The addition of phenyl group to the (thio)amide group significantly affects its electronic structure.

  16. Calculation of coupling factor for the heterogeneous accelerating structure

    International Nuclear Information System (INIS)

    Bian Xiaohao; Chen Huaibi; Zheng Shuxin

    2006-01-01

    The converging part of electron accelerator is designed to converge the phase of injecting electrons, improving the beam quality of the accelerator. It is very crucial to calculate the coupling factor between cavities and to design the geometry structure of the coupling irises. By the E module of code MAFIA, the authors calculate the frequency of every single resonant cavity and the two eigenfrequencies of two-cavitiy line. Then we get the coupling factor between the two cavities. This method can be used to design the geometry structure of the coupling isises between every two cavities. Compared to experiment, the results of the method is very accurate. (authors)

  17. Automated protein structure calculation from NMR data

    International Nuclear Information System (INIS)

    Williamson, Mike P.; Craven, C. Jeremy

    2009-01-01

    Current software is almost at the stage to permit completely automatic structure determination of small proteins of <15 kDa, from NMR spectra to structure validation with minimal user interaction. This goal is welcome, as it makes structure calculation more objective and therefore more easily validated, without any loss in the quality of the structures generated. Moreover, it releases expert spectroscopists to carry out research that cannot be automated. It should not take much further effort to extend automation to ca 20 kDa. However, there are technological barriers to further automation, of which the biggest are identified as: routines for peak picking; adoption and sharing of a common framework for structure calculation, including the assembly of an automated and trusted package for structure validation; and sample preparation, particularly for larger proteins. These barriers should be the main target for development of methodology for protein structure determination, particularly by structural genomics consortia

  18. Effects of rare-earth substitution on the stability and electronic structure of REZnOSb (RE = La-Nd, Sm-Gd) investigated via first-principles calculations

    International Nuclear Information System (INIS)

    Guo Kai; Man Zhenyong; Cao Qigao; Chen Haohong; Guo Xiangxin; Zhao Jingtai

    2011-01-01

    Graphical abstract: The structure stability of REZnOSb decreases with varying rare-earth from La to Gd because of the increased binding energy. Research highlights: → As increasing the atomic number of the RE, the structural stability of REZnOSb decreases. → Varying the rare-earth elements from La to Gd, the covalent interactions between [ZnSb] and [LaO] layer are enhanced by 4f-electrons. → The electrical transport properties of REZnOSb could be improved using the large atomic number of the RE. - Abstract: The structural stability, chemical bonding, Mulliken populations, and charge-density distribution of REZnOSb (RE = La-Nd, Sm-Gd) were investigated by first-principles calculations. Unit cell parameters calculated by the generalized gradient approximation (GGA) are in better agreement with experimental results than those derived from the local density approximation (LDA). Binding energy comparisons indicate that the structural stability of REZnOSb decreases with the increment of the atomic number of the RE, as confirmed by X-ray diffraction (XRD) results. Semimetal or narrow band-gap semiconductor behaviors are found for selected REZnOSb. Moreover, chemical bonding analysis shows that there exist considerable polar covalent interactions between the participating atoms. It also reveals that the [ZnSb] layers receive some electrons from the [LaO] layers (donor) as an electrons acceptor and holes transport tunnel. The covalent interactions between the [ZnSb] and [LaO] layers, which are enhanced by 4f-electrons of the RE, are supposed to improve the electrical transport properties.

  19. Tailoring the electronic structure of β-Ga2O3 by non-metal doping from hybrid density functional theory calculations.

    Science.gov (United States)

    Guo, Weiyan; Guo, Yating; Dong, Hao; Zhou, Xin

    2015-02-28

    A systematic study using density functional theory has been performed for β-Ga2O3 doped with non-metal elements X (X = C, N, F, Si, P, S, Cl, Se, Br, and I) to evaluate the effect of doping on the band edges and photocatalytic activity of β-Ga2O3. The utilization of a more reliable hybrid density functional, as prescribed by Heyd, Scuseria and Ernzerhof, is found to be effective in predicting the band gap of β-Ga2O3 (4.5 eV), in agreement with the experimental result (4.59 eV). Based on the relaxed structures of X-doped systems, the defect formation energies and the plots of density of states have been calculated to analyze the band edges, the band gap states and the preferred doping sites. Our results show that the doping is energetically favored under Ga-rich growth conditions with respect to O-rich growth conditions. It is easier to replace the threefold coordinated O atom with non-metal elements compared to the fourfold coordinated O atom. X-doped systems (X = C, Si, P) show no change in the band gap, with the presence of discrete midgap states, which have adverse effect on the photocatalytic properties. The photocatalytic redox ability can be improved to a certain extent by doping with N, S, Cl, Se, Br, and I. The band alignments for Se-doped and I-doped β-Ga2O3 are well positioned for the feasibility of both photo-oxidation and photo-reduction of water, which are promising photocatalysts for water splitting in the visible region.

  20. Electronic structure and tautomerism of aryl ketones

    International Nuclear Information System (INIS)

    Novak, Igor; Klasinc, Leo; Šket, Boris; McGlynn, S.P.

    2015-01-01

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed

  1. Electronic structure and tautomerism of aryl ketones

    Energy Technology Data Exchange (ETDEWEB)

    Novak, Igor, E-mail: inovak@csu.edu.au [Charles Sturt University, POB 883, Orange, NSW 2800 (Australia); Klasinc, Leo, E-mail: klasinc@irb.hr [Physical Chemistry Department, Ruđer Bošković Institute, HR-10002 Zagreb (Croatia); Šket, Boris, E-mail: Boris.Sket@fkkt.uni-lj.si [Faculty of Chemistry and Chemical Technology, University of Ljubljana, SI-1000 (Slovenia); McGlynn, S.P., E-mail: sean.mcglynn@chemgate.chem.lsu.edu [Louisiana State University, Baton Rouge, LA 70803 (United States)

    2015-07-15

    Graphical abstract: Photoelectron spectroscopy, tautomerism. - Highlights: • UV photoelectron spectroscopy of aryl ketones. • The relative stability of tautomers and their electronic structures. • The factors influencing tautomerism. - Abstract: The electronic structures of several aryl ketones (AK) and their α-halo derivatives have been studied by UV photoelectron spectroscopy (UPS). The relative stabilities of keto–enol tautomers have been determined using high-level ab initio calculations and the results were used in the analysis of UPS spectra. The main features of electronic structure and tautomerism of the AK derivatives are discussed.

  2. Realization of the Switching Mechanism in Resistance Random Access Memory™ Devices: Structural and Electronic Properties Affecting Electron Conductivity in a Hafnium Oxide-Electrode System Through First-Principles Calculations

    Science.gov (United States)

    Aspera, Susan Meñez; Kasai, Hideaki; Kishi, Hirofumi; Awaya, Nobuyoshi; Ohnishi, Shigeo; Tamai, Yukio

    2013-01-01

    The resistance random access memory (RRAM™) device, with its electrically induced nanoscale resistive switching capacity, has attracted considerable attention as a future nonvolatile memory device. Here, we propose a mechanism of switching based on an oxygen vacancy migration-driven change in the electronic properties of the transition-metal oxide film stimulated by set pulse voltages. We used density functional theory-based calculations to account for the effect of oxygen vacancies and their migration on the electronic properties of HfO2 and Ta/HfO2 systems, thereby providing a complete explanation of the RRAM™ switching mechanism. Furthermore, computational results on the activation energy barrier for oxygen vacancy migration were found to be consistent with the set and reset pulse voltage obtained from experiments. Understanding this mechanism will be beneficial to effectively realizing the materials design in these devices.

  3. Combining Basic Business Math and Electronic Calculators.

    Science.gov (United States)

    Merchant, Ronald

    As a means of alleviating math anxiety among business students and of improving their business machine skills, Spokane Falls Community College offers a course in which basic business math skills are mastered through the use of desk top calculators. The self-paced course, which accommodates varying student skill levels, requires students to: (1)…

  4. Convergent j-matrix calculation of electron-helium resonances

    International Nuclear Information System (INIS)

    Konovalov, D.A.; McCarthy, I.E.

    1994-12-01

    Resonance structures in n=2 and n=3 electron-helium excitation cross sections are calculated using the J-matrix method. The number of close-coupled helium bound and continuum states is taken to convergence, e.g. about 100 channels are coupled for each total spin and angular momentum. It is found that the present J-matrix results are in good shape agreement with recent 29-state R-matrix calculations. However the J-matrix absolute cross sections are slightly lower due to the influence of continuum channels included in the present method. Experiment and theory agree on the positions of n=2 and n=3 resonances. 22 refs., 1 tab.; 3 figs

  5. Electronic structure of spin systems

    Energy Technology Data Exchange (ETDEWEB)

    Saha-Dasgupta, Tanusri

    2016-04-15

    Highlights: • We review the theoretical modeling of quantum spin systems. • We apply the Nth order muffin-tin orbital electronic structure method. • The method shows the importance of chemistry in the modeling. • CuTe{sub 2}O{sub 5} showed a 2-dimensional coupled spin dimer behavior. • Ti substituted Zn{sub 2}VO(PO{sub 4}){sub 2} showed spin gap behavior. - Abstract: Low-dimensional quantum spin systems, characterized by their unconventional magnetic properties, have attracted much attention. Synthesis of materials appropriate to various classes within these systems has made this field very attractive and a site of many activities. The experimental results like susceptibility data are fitted with the theoretical model to derive the underlying spin Hamiltonian. However, often such a fitting procedure which requires correct guess of the assumed spin Hamiltonian leads to ambiguity in deciding the representative model. In this review article, we will describe how electronic structure calculation within the framework of Nth order muffin-tin orbital (NMTO) based Wannier function technique can be utilized to identify the underlying spin model for a large number of such compounds. We will show examples from compounds belonging to vanadates and cuprates.

  6. Determination of the electronic structure and UV-Vis absorption properties of (Na2-xCux)Ta4O11 from first-principle calculations

    KAUST Repository

    Harb, Moussab; Masih, Dilshad; Ould-Chikh, Samy; Sautet, Philippe; Basset, Jean-Marie; Takanabe, Kazuhiro

    2013-01-01

    the optical transitions in these materials using the screened coulomb hybrid (HSE06) exchange-correlation formalism. The calculated density of states showed excellent agreement with UV-vis diffuse reflectance spectra predicting a significant red

  7. X-ray structure, semi-empirical MO calculations and π-electron delocalization of 1-cyanoacetyl-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1 H-pyrazoles

    Science.gov (United States)

    Martins, Marcos A. P.; Moreira, Dayse N.; Frizzo, Clarissa P.; Campos, Patrick T.; Longhi, Kelvis; Marzari, Mara R. B.; Zanatta, Nilo; Bonacorso, Helio G.

    2010-04-01

    The structure of three 1-cyanoacetyl-3-alkyl[aryl]-5-trifluoromethyl-5-hydroxy-4,5-dihydro-1 H-pyrazoles ( 1- 3) has been determined by X-ray diffractometry. The 4,5-dihydro-1 H-pyrazole rings were obtained as almost planar structures showing RMS deviation at a range of 0.0196-0.0736 Å. The data demonstrate that the molecular packing is dependent on the substituent present in each molecule. In addition, a computational investigation using semi-empirical AM1 and RM1 methods was performed in order to investigate the correlation between experimental and calculated geometrical parameters. The data obtained suggest that the structural data furnished by the AM1 method is in better agreement with those experimentally determined for the above compounds. An analysis of the π-electron delocalization by HOMA calculations indicate that there is a hyperconjugation effect in the imine group toward to phenyl group at ring 3-position of compound 2, and that this resonance effect decrease in compounds 1 and 3. In addition, it was showed that bond N(1) and C(6) do not have an amide character. Thus, the O(6)-C(6)-N(1)-N(2)-C(3) fragment is not completely delocalized mainly due to the low π-electron delocalization in N(1)-N(2) bond for all compounds.

  8. Electronic structure and chemical properties of superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Pershina, V [Gesellschaft fuer Schwerionenforschung (GSI), Helmholtzzentrum fuer Schwerionenforschung Gmbh (Germany)

    2009-12-31

    Relativistic electronic structure calculations of superheavy elements (Z>=104) are analyzed. Preference is given to those related to experimental research. The role of relativistic effects is discussed.

  9. The Hondo 15 program for calculation of molecule electronic structure: its adaptation to Cyber 170/750 system of IEAv and use manual

    International Nuclear Information System (INIS)

    Rosato, A.; Pinheiro, A.M.B.S.; Ornellas, F.R.; Roberto Neto, O.

    1985-01-01

    The HONDO/5 program, herein described, performs a Hartree-Fock-Roothaan type calculation in molecules employing Gaussian type functions in the expansion of the molecular orbitals. After a brief exposition of the method upon which the theory is based, a new manual is presented in a more detailed version than the original one. (Author) [pt

  10. Electron conductance in curved quantum structures

    DEFF Research Database (Denmark)

    Willatzen, Morten; Gravesen, Jens

    2010-01-01

    is computationally fast and provides direct (geometrical) parameter insight as regards the determination of the electron transmission coefficient. We present, as a case study, calculations of the electron conductivity of a helically shaped quantum-wire structure and discuss the influence of the quantum......A differential-geometry analysis is employed to investigate the transmission of electrons through a curved quantum-wire structure. Although the problem is a three-dimensional spatial problem, the Schrodinger equation can be separated into three general coordinates. Hence, the proposed method...

  11. Benchmark calculation programme concerning typical LMFBR structures

    International Nuclear Information System (INIS)

    Donea, J.; Ferrari, G.; Grossetie, J.C.; Terzaghi, A.

    1982-01-01

    This programme, which is part of a comprehensive activity aimed at resolving difficulties encountered in using design procedures based on ASME Code Case N-47, should allow to get confidence in computer codes which are supposed to provide a realistic prediction of the LMFBR component behaviour. The calculations started on static analysis of typical structures made of non linear materials stressed by cyclic loads. The fluid structure interaction analysis is also being considered. Reasons and details of the different benchmark calculations are described, results obtained are commented and future computational exercise indicated

  12. Synthesis and first-principle calculations of the structural and electronic properties of Ge-substituted type-VIII Ba{sub 8}Ga{sub 16}Sn{sub 30} clathrate

    Energy Technology Data Exchange (ETDEWEB)

    Shen, Lanxian [Education Ministry Key Laboratory of Renewable Energy Advanced Materials and Manufacturing Technology, Yunnan Provincial Renewable Energy Engineering Key Lab, Solar Energy Research Institution, Yunnan Normal University, Kunming 650500 (China); Li, Decong [College of Optoelectronic Engineering, Yunnan Open University, Kunming 650500 (China); Liu, Hongxia; Liu, Zuming [Education Ministry Key Laboratory of Renewable Energy Advanced Materials and Manufacturing Technology, Yunnan Provincial Renewable Energy Engineering Key Lab, Solar Energy Research Institution, Yunnan Normal University, Kunming 650500 (China); Deng, Shukang, E-mail: skdeng@126.com [Education Ministry Key Laboratory of Renewable Energy Advanced Materials and Manufacturing Technology, Yunnan Provincial Renewable Energy Engineering Key Lab, Solar Energy Research Institution, Yunnan Normal University, Kunming 650500 (China)

    2016-12-01

    In this study, the structural and electronic structural properties of Ba{sub 8}Ga{sub 16}Sn{sub 30−x}Ge{sub x} (0≤x≤30) are determined by the first-principle method on the basis of density functional theory. Consistent with experimental findings, calculated results reveal that Ge atoms preferentially occupy the 2a and 24g sites in these compounds. As the content of Ge in Ge-substituted clathrate is increased, the lattice parameter is decreased, and the structural stability is enhanced. The bandgaps of the compound at 1≤x≤10 are smaller than those of Ba{sub 8}Ga{sub 16}Sn{sub 30}. By contrast, the bandgaps of the compound at x>10 are larger than those of Ba{sub 8}Ga{sub 16}Sn{sub 30}. The substitution of Ge for Sn affects p-type conductivity but not n-type conductivity. As Ge content increases, the whole conduction band moves to the direction of high energy, and the density of states of valence-band top decreases. The calculated potential energy versus displacement of Ba indicates that the vibration energy of this atom increases as cage size decreases. Because Ge substitution also affects clathrate structural symmetry, the distance of Ba atom deviation from the center of the cage initially increases and subsequently decreases as the Ge content increases.

  13. Theoretical calculations for electron proton scattering

    International Nuclear Information System (INIS)

    Horst, M. van der

    1990-01-01

    Within an extension of the Higgs structure of the standard model the production of charged Higgs bosons at the ep collider HERA is possible. However it is found that the total production rates are very small. For example, if a mass of 15 GeV is assumed , at most 10 events can be observed at HERA. Therefore it will be clear that the actual performance of HERA must be monitored accurately. This thesis is concerned with the computation of the cross section of e - p → γe - p reaction which has been proposed to be a luminosity monitor for HERA. In ch. 3 the pro-cess is computed at lowest order. Ch. 4 presents the computation of radiative corrections to the process which consist of the virtual corrections and the corrections due to Bremsstrahlung photons. This amounts to computing the cross section of the process e - p → γγ e - p, and must be included to cancel infrared divergent terms in the virtual corrections in the usual way. In ch. 5 a concise expression for the trace of gamma matrices in four dimensions is presented. This expression can be useful in writing a matrix element (at tree level) in terms of contractions of two different tensors. The expression found can be useful in an algebraic manipulation programme. An example is given how the results can be used in a physical process. (H.W.).55 refs.; 11 figs

  14. Practical calculation of amplitudes for electron-impact ionization

    International Nuclear Information System (INIS)

    McCurdy, C. William; Horner, Daniel A.; Rescigno, Thomas N.

    2001-01-01

    An integral expression that is formally valid only for short-range potentials is applied to the problem of calculating the amplitude for electron-impact ionization. It is found that this expression provides a practical and accurate path to the calculation of singly differential cross sections for electron-impact ionization. Calculations are presented for the Temkin-Poet and collinear models for ionization of hydrogen by electron impact. An extension of the finite-element approach using the discrete-variable representation, appropriate for potentials with discontinuous derivatives like the Temkin-Poet interaction, is also presented

  15. Conformation of the azo bond and its influence on the molecular and crystal structures, IR and Raman spectra, and electron properties of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine - Quantum chemical DFT calculations

    Science.gov (United States)

    Michalski, J.; Bryndal, I.; Lorenc, J.; Hermanowicz, K.; Janczak, J.; Hanuza, J.

    2018-02-01

    The crystal and molecular structures of 6-methyl-3,5-dinitro-2-[(E)-phenyldiazenyl]pyridine have been determined by X-ray diffraction and quantum chemical DFT calculations. The crystal is monoclinic, space group Cc (No. 9) with Z = 4 with the unit cell parameters: a = 12.083(7), b = 12.881(6), c = 8.134(3) Å and β = 97.09(5)°. The azo-bridge appears in the trans conformation in which C2-N2-N2‧-C1‧ torsion angle takes a value - 178.6(3)°, whereas the dihedral angle between the planes of the phenyl and pyridine rings is 3.5(2)°. The IR and Raman spectra measured in the temperature range 80-350 K and quantum chemical calculations with the use of B3LYP/6-311G(2d,2p) approach confirmed the trans configuration of the azo-bridge as the most stable energetically and allowed determination of the energy other virtual structures. The observed effects were used in the discussion of vibrational dynamics of the studied compound. The energy gap between cis and trans conformers equals to 1.054 eV (0.03873 Hartree). The electron absorption and emission spectra have been measured and analyzed on the basis of DFT calculations. The life time of the excited state is 12 μs and the Stokes shift is close to 5470 cm- 1.

  16. Structural and electronic properties of zinc blende B{sub x}Al{sub 1-x}N{sub y}P{sub 1-y} quaternary alloys via first-principle calculations

    Energy Technology Data Exchange (ETDEWEB)

    Abdiche, A., E-mail: abdiche_a@yahoo.fr [Engineering Physics Laboratory, Tiaret University, 14000 Tiaret (Algeria); Baghdad, R. [Engineering Physics Laboratory, Tiaret University, 14000 Tiaret (Algeria); Khenata, R., E-mail: khenata_rabah@yahoo.fr [Laboratoire de Physique Quantique et de Modelisation Mathematique (LPQ3M), Departement de Technologie, Universite de Mascara, 29000 Mascara (Algeria); Department of Physics and Astronomy, King Saud University, P.O Box 2455, Riyadh 11451 (Saudi Arabia); Riane, R. [Computational Materials Science Laboratory, University Research of Sidi-Bel-Abbes, 22000 Algeria (Algeria); Al-Douri, Y. [Institute of Nono Electronic Engineering, University Malaysia Perlis, 01000 Kangar, Perlis (Malaysia); Guemou, M. [Engineering Physics Laboratory, Tiaret University, 14000 Tiaret (Algeria); Bin-Omran, S. [Department of Physics and Astronomy, King Saud University, P.O Box 2455, Riyadh 11451 (Saudi Arabia)

    2012-02-01

    The structural and electronic properties of cubic zinc blende BN, BP, AlN and AlP compounds and their B{sub x}Al{sub 1-x}N{sub y}P{sub 1-y} quaternary alloys, have been calculated using the non relativistic full-potential linearized-augmented plane wave FP-LAPW method. The exchange-correlation potential is treated with the local density approximation of Perdew and Wang (LDA-PW) as well as the generalized gradient approximation (GGA) of Perdew-Burke and Ernzerhof (GGA-PBE). The calculated structural properties of BN, BP, AlN and AlP compounds are in good agreement with the available experimental and theoretical data. A nonlinear variation of compositions x and y with the lattice constants, bulk modulus, direct and indirect band gaps is found. The calculated bowing of the fundamental band gaps is in good agreement with the available experimental and theoretical value. To our knowledge this is the first quantitative theoretical investigation on B{sub x}Al{sub 1-x}N{sub y}P{sub 1-y} quaternary alloy and still awaits experimental confirmations.

  17. Nuclear structure calculations for astrophysical applications

    International Nuclear Information System (INIS)

    Moeller, P.; Kratz, K.L.

    1992-01-01

    Here we present calculated results on such diverse properties as nuclear energy levels, ground-state masses and shapes, β-decay properties and fission-barrier heights. Our approach to these calculations is to use a unified theoretical framework within which the above properties can all be studied. The results are obtained in the macroscopic-microscopic approach in which a microscopic nuclear-structure single-particle model with extensions is combined with a macroscopic model, such as the liquid drop model. In this model the total potential energy of the nucleus may be calculated as a function of shape. The maxima and minima in this function correspond to such features as the ground state, fission saddle points and shape-isomeric states. Various transition rate matrix elements are determined from wave-functions calculated in the single-particle model with pairing and other relevant residual interactions taken into account

  18. Overview of nuclear structure with electrons

    International Nuclear Information System (INIS)

    Geesaman, D. F.

    1999-01-01

    Following a broad summary of the author's view of nuclear structure in 1974, he will discuss the key elements they have learned in the past 25 years from the research at the M.I.T. Bates Linear Accelerator center and its sister electron accelerator laboratories. Electron scattering has provided the essential measurements for most of the progress. The future is bright for nuclear structure research as their ability to realistically calculate nuclear structure observables has dramatically advanced and they are increasingly able to incorporate an understanding of quantum chromodynamics into their picture of the nucleus

  19. Molecular structure and conformational composition of 1,3-dihydroxyacetone studied by combined analysis of gas-phase electron diffraction data, rotational constants, and results of theoretical calculations. Ideal gas thermodynamic properties of 1,3-dihydroxyacetone.

    Science.gov (United States)

    Dorofeeva, Olga V; Vogt, Natalja; Vogt, Jürgen; Popik, Mikhail V; Rykov, Anatolii N; Vilkov, Lev V

    2007-07-19

    The molecular structure of 1,3-dihydroxyacetone (DHA) has been studied by gas-phase electron diffraction (GED), combined analysis of GED and microwave (MW) data, ab initio, and density functional theory calculations. The equilibrium re structure of DHA was determined by a joint analysis of the GED data and rotational constants taken from the literature. The anharmonic vibrational corrections to the internuclear distances (re-ra) and to the rotational constants (B(i)e-B(i)0) needed for the estimation of the re structure were calculated from the B3LYP/cc-pVTZ cubic force field. It was found that the experimental data are well reproduced by assuming that DHA consists of a mixture of three conformers. The most stable conformer of C2v symmetry has two hydrogen bonds, whereas the next two lowest energy conformers (Cs and C1 symmetry) have one hydrogen bond and their abundance is about 30% in total. A combined analysis of GED and MW data led to the following equilibrium structural parameters (re) of the most abundant conformer of DHA (the uncertainties in parentheses are 3 times the standard deviations): r(C=O)=1.215(2) A, r(C-C)=1.516(2) A, r(C-O)=1.393(2) A, r(C-H)=1.096(4) A, r(O-H)=0.967(4) A, angleC-C=O=119.9(2) degrees, angleC-C-O=111.0(2) degrees, angleC-C-H=108.2(7) degrees, angleC-O-H=106.5(7) degrees. These structural parameters reproduce the experimental B(i)0 values within 0.05 MHz. The experimental structural parameters are in good agreement with those obtained from theoretical calculations. Ideal gas thermodynamic functions (S degrees (T), C degrees p(T), and H degrees (T)-H degrees (0)) of DHA were calculated on the basis of experimental and theoretical molecular parameters obtained in this work. The enthalpy of formation of DHA, -523+/-4 kJ/mol, was calculated by the atomization procedure using the G3X method.

  20. Electronic structure of alloys

    International Nuclear Information System (INIS)

    Ehrenreich, H.; Schwartz, L.M.

    1976-01-01

    The description of electronic properties of binary substitutional alloys within the single particle approximation is reviewed. Emphasis is placed on a didactic exposition of the equilibrium properties of the transport and magnetic properties of such alloys. Topics covered include: multiple scattering theory; the single band alloy; formal extensions of the theory; the alloy potential; realistic model state densities; the s-d model; and the muffin tin model. 43 figures, 3 tables, 151 references

  1. Ab initio pseudopotential calculations for the electronic and geometric structures of hydrogen covered Si(1 1 4)-(2x1)

    International Nuclear Information System (INIS)

    Smardon, R.D.; Srivastava, G.P.

    2004-01-01

    Using a first principles pseudopotential method we have studied the adsorption of H on the high index Si(1 1 4)-(2x1) surface within the local density approximation. This stable surface is found to be both chemically and electronically passivated by two different coverages of hydrogen: 1.0 ML and 1.5 ML. For the 1.0 ML coverage all the A- and B-type dimer bond lengths have equalised to 2.40 Angst and the rebonded lengths are slightly longer at 2.48 Angst. Hydrogen passivation, for both coverages, leads the surface bands of the clean Si(1 1 4)-(2x1) surface to move into the bulk valence and conduction bands. Differences in the density of states for the clean, 1.0 ML and 1.5 ML coverages were observed and are discussed

  2. Calculation of the electron trajectory for 200 kV self-shielded electron accelerator

    International Nuclear Information System (INIS)

    Wang Shuiqing

    2000-01-01

    In order to calculate the electron trajectory of 200 kV self-shielded electron accelerator, the electric field is calculated with a TRAJ program. In this program, following electron track mash points one by one, the electron beam trajectories are calculated. Knowing the effect of grid voltage on electron optics and gaining grid voltage focusing effect in the various energy grades, the authors have gained scientific basis for adjusting grid voltage, and also accumulated a wealth of experience for designing self-shielded electron accelerator or electron curtain in future

  3. Electronic structure of MgB2

    Indian Academy of Sciences (India)

    Abstract. Results of ab initio electronic structure calculations on the compound MgB2 using the. FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, c/a ratio and the bulk modulus, all of which are in excellent ...

  4. Electronic structure of MgB 2

    Indian Academy of Sciences (India)

    Results of ab initio electronic structure calculations on the compound MgB2 using the FPLAPW method employing GGA for the exchange-correlation energy are presented. Total energy minimization enables us to estimate the equilibrium volume, / ratio and the bulk modulus, all of which are in excellent agreement with ...

  5. The electronic structure of antiferromagnetic chromium

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    1981-01-01

    The author has used the local spin density formalism to perform self-consistent calculations of the electronic structure of chromium in the non-magnetic and commensurate antiferromagnetic phases, as a function of the lattice parameter. A change of a few per cent in the atomic radius brings...

  6. Electronics for Piezoelectric Smart Structures

    Science.gov (United States)

    Warkentin, D. J.; Tani, J.

    1997-01-01

    This paper briefly presents work addressing some of the basic considerations for the electronic components used in smart structures incorporating piezoelectric elements. After general remarks on the application of piezoelectric elements to the problem of structural vibration control, three main topics are described. Work to date on the development of techniques for embedding electronic components within structural parts is presented, followed by a description of the power flow and dissipation requirements of those components. Finally current work on the development of electronic circuits for use in an 'active wall' for acoustic noise is introduced.

  7. Calculating evolutionary dynamics in structured populations.

    Directory of Open Access Journals (Sweden)

    Charles G Nathanson

    2009-12-01

    Full Text Available Evolution is shaping the world around us. At the core of every evolutionary process is a population of reproducing individuals. The outcome of an evolutionary process depends on population structure. Here we provide a general formula for calculating evolutionary dynamics in a wide class of structured populations. This class includes the recently introduced "games in phenotype space" and "evolutionary set theory." There can be local interactions for determining the relative fitness of individuals, but we require global updating, which means all individuals compete uniformly for reproduction. We study the competition of two strategies in the context of an evolutionary game and determine which strategy is favored in the limit of weak selection. We derive an intuitive formula for the structure coefficient, sigma, and provide a method for efficient numerical calculation.

  8. Electronic Structures of LNA Phosphorothioate Oligonucleotides

    Directory of Open Access Journals (Sweden)

    Henrik G. Bohr

    2017-09-01

    Full Text Available Important oligonucleotides in anti-sense research have been investigated in silico and experimentally. This involves quantum mechanical (QM calculations and chromatography experiments on locked nucleic acid (LNA phosphorothioate (PS oligonucleotides. iso-potential electrostatic surfaces are essential in this study and have been calculated from the wave functions derived from the QM calculations that provide binding information and other properties of these molecules. The QM calculations give details of the electronic structures in terms of e.g., energy and bonding, which make them distinguish or differentiate between the individual PS diastereoisomers determined by the position of sulfur atoms. Rules are derived from the electronic calculations of these molecules and include the effects of the phosphorothioate chirality and formation of electrostatic potential surfaces. Physical and electrochemical descriptors of the PS oligonucleotides are compared to the experiments in which chiral states on these molecules can be distinguished. The calculations demonstrate that electronic structure, electrostatic potential, and topology are highly sensitive to single PS configuration changes and can give a lead to understanding the activity of the molecules. Keywords: LNA phosphorothioate, DNA/LNA oligonucleotide, diastereoisomers, Hartree-Fock calculations, iso-potential surface, anion chromatograms

  9. Monte Carlo calculations of electron diffusion in materials

    International Nuclear Information System (INIS)

    Schroeder, U.G.

    1976-01-01

    By means of simulated experiments, various transport problems for 10 Mev electrons are investigated. For this purpose, a special Monte-Carlo programme is developed, and with this programme calculations are made for several material arrangements. (orig./LN) [de

  10. The electronic structure and optical properties of donor-acceptor codoped TiO{sub 2} nanosheets from hybrid functional calculations

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Yanyu; Zhou, Wei; Wu, Ping, E-mail: pingwu@tju.edu.cn

    2017-01-15

    Here we explore the effect of charge-compensated donor-acceptor pairs (2Nb + C), (2Ta + C), (Mo + 2N) and (W + 2N) codoping on the electronic and optical properties of TiO{sub 2} nanosheets. The results demonstrate that the (2Nb + C) and (2Ta + C) codoping create the delocalized midgap states in TiO{sub 2} nanosheets. The appearance of impurity states extends the absorption edge of nanosheets to the visible light region. The interaction of the host and the foreign chiefly occurs at the band edges of the N-related systems, which reduces the band-gap by 0.5 eV. Although this large band-gap still renders the visible light inefficient, the enhanced UV light absorption has been observed. Besides, the position of absorption edge is independent on the doping concentration, but the higher codoping concentration yields stronger light absorption. Moreover, the band edge alignment verifies that the C-related systems are desirable visible and UV-light-driven photocatalysts for overall water splitting. - Highlights: • A systematical study has been employed on 2D TiO{sub 2} nanosheets with the donor-acceptor codoping. • The (2Nb/2Ta + C) codoping in TiO{sub 2} nanosheets creates the delocalized midgap states. • The C-related systems are desirable visible and UV-light-driven photocatalysts. • The water splitting power of (Mo/W + 2N) codoped systems is improved with enhanced UV light response. • The high doping concentration means the stronger absorption ability of the solar energy.

  11. Dose calculation due to electrons interaction with DNA

    Energy Technology Data Exchange (ETDEWEB)

    Mark, S; Orion, I; Shani, G [Ben-Gurion Univ. of the Negev, Beersheba (Israel). Dept. of Nuclear Engineering; Laster, B [Brookhaven National Lab., Upton, NY (United States)

    1996-12-01

    Experiments done with gadolinium loaded V79 Chinese Hamster cells, irradiated with thermal neutrons, showed that cells lethality increased by a factor of 1.8 compared to the case where the Gd atoms were located outside the cell.(l) It was obvious that the dramatic increase in cell lethality is due to the emission of Auger electrons following the {sup 157}Gd(n,{gamma}){sup 158}Gd reaction. Electrons of various energies from about 40 keV (very few) to less than 1 keV, are emitted. In the present work, energy absorbed in DNA was calculated, due to interaction of electron of different energies: 30, 15, 10, 8, 5 and 2 keV. The Monte Carlo code EGS4(2) was used for the calculations. The DNA was modeled as a series of alternative layers of sugar (phosphate - C{sub 5}O{sub 5}H{sub 7}P p=1.39gr cm{sup -1}) and water. The sugar layer thickness was assumed 2.5nm and the water layer thickness 10nm. An isotropic electron source was assumed to be located in a water layer and the electrons interactions (absorption and scattering) were calculated in the forward hemisphere. The energy absorbed in a group of 8 layers, (4 sugar and 4 water) was calculated for each one of the electron energies. An interesting fact found in those calculations; when the source electrons energy is 10 keV or more, most of the electrons are absorbed in the DNA-water system, are at energy about 2keV. There is no good explanation for this phenomenon except for assuming that when the electron`s energy reaches a low point of about 2keV, it cannot escape absorption in the medium. 10% of the 10 keV electrons deposit their entire energy in the 8 layers range (authors).

  12. Calculation of the Touschek lifetime in electron storage rings

    International Nuclear Information System (INIS)

    Walker, R.P.

    1987-01-01

    Various formulae for calculating the Touschek lifetime of a ribbon beam of electrons are examined. It is shown that two commonly used approximations can give inaccurate results in certain circumstances. A method is suggested for calculating the lifetime accurately and efficiently using a combination of formulae

  13. A study of the atmospherically important reactions of dimethylsulfide (DMS) with I2 and ICl using infrared matrix isolation spectroscopy and electronic structure calculations.

    Science.gov (United States)

    Beccaceci, Sonya; Armata, Nerina; Ogden, J Steven; Dyke, John M; Rhyman, Lydia; Ramasami, Ponnadurai

    2012-02-21

    The reactions of dimethylsulfide (DMS) with molecular iodine (I(2)) and iodine monochloride (ICl) have been studied by infrared matrix isolation spectroscopy by co-condensation of the reagents in an inert gas matrix. Molecular adducts of DMS + I(2) and DMS + ICl have also been prepared using standard synthetic methods. The vapour above each of these adducts trapped in an inert gas matrix gave the same infrared spectrum as that recorded for the corresponding co-condensation reaction. In each case, the infrared spectrum has been interpreted in terms of a van der Waals adduct, DMS : I(2) and DMS : ICl, with the aid of infrared spectra computed for their minimum energy structures at the MP2 level. Computed relative energies of minima and transition states on the potential energy surfaces of these reactions were used to understand why they do not proceed further than the reactant complexes DMS : I(2) and DMS : ICl. The main findings of this research are compared with results obtained earlier for the DMS + Cl(2) and DMS + Br(2) reactions, and the atmospheric implications of the conclusions are also considered.

  14. Parametrisation of linear accelerator electron beam for computerised dosimetry calculations

    International Nuclear Information System (INIS)

    Millan, P.E.; Millan, S.; Hernandez, A.; Andreo, P.

    1979-01-01

    A previously published age-diffusion model has been adapted to obtain parameters for the Saggittaire linear accelerator electron beams. The calculations are shown and the results discussed. A comparison is presented between measured and predicted percentage depth doses for electron beams at various energies between 10 and 32 MeV. Theoretical isodose curves are compared, for an energy of 10 MeV, with experimental curves. The parameters obtained are used for computer electron isodose curve calculation in a program called FIJOE adapted from a previously published program. This program makes it possible to correct for irregular body contours, but not for internal inhomogeneities. (UK)

  15. Calculation of dynamic and electronic properties of perfect and defect crystals by semiempirical quantum mechanical methods

    International Nuclear Information System (INIS)

    Zunger, A.

    1975-07-01

    Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)

  16. Structural and electronic properties of thallium compounds

    International Nuclear Information System (INIS)

    Paliwal, Neetu; Srivastava, Vipul

    2016-01-01

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a_0), bulk modulus (B_0), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  17. Structural and electronic properties of thallium compounds

    Energy Technology Data Exchange (ETDEWEB)

    Paliwal, Neetu, E-mail: neetumanish@gmail.com [Department of Physics, AISECT University Bhopal, 464993 (India); Srivastava, Vipul [Department of Engineering Physics, NRI Institute of Research & Technology, Raisen Road, Bhopal, 462021 (India)

    2016-05-06

    The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA has been used to calculate structural and electronic properties of thallium pnictides TlX (X=Sb, Bi) at high pressure. As a function of volume, the total energy is evaluated. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed metallic behaviour in TlSb and TlBi compounds. The values of equilibrium lattice constants and bulk modulus are agreed well with the available data.

  18. Strict calculation of electron energy distribution functions in inhomogeneous plasmas

    International Nuclear Information System (INIS)

    Winkler, R.

    1996-01-01

    It is objective of the paper to report on strict calculations of the velocity or energy distribution function function and related macroscopic properties of the electrons from appropriate electron kinetic equations under various plasma conditions and to contribute to a better understanding of the electron behaviour in inhomogeneous plasma regions. In particular, the spatial relaxation of plasma electrons acted upon by uniform electric fields, the response of plasma electrons on spatial disturbances of the electric field, the electron kinetics under the impact of space charge field confinement in the dc column plasma and the electron velocity distribution is stronger field as occurring in the electrode regions of a dc glow discharge is considered. (author)

  19. Electronic structure of shandite Co3Sn2S2

    Science.gov (United States)

    Dedkov, Y. S.; Holder, M.; Molodtsov, S. L.; Rosner, H.

    2008-03-01

    The electronic structure of shandite Co3Sn2S2 was determined by photoelectron spectroscopy and compared with ab initio band structure calculations. Presented results give evidence that this compound has half-metallic ferromagnetic properties.

  20. Structural, electronic and optical properties of monoclinic Na{sub 2}Ti{sub 3}O{sub 7} from density functional theory calculations: A comparison with XRD and optical absorption measurements

    Energy Technology Data Exchange (ETDEWEB)

    Araújo-Filho, Adailton A. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Silva, Fábio L.R.; Righi, Ariete [Departamento de Física, Universidade Federal de Minas Gerais, Belo Horizonte, MG 31270-901 (Brazil); Silva, Mauricélio B. da; Silva, Bruno P. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil); Caetano, Ewerton W.S., E-mail: ewcaetano@gmail.com [Instituto Federal de Educação, Ciência e Tecnologia do Ceará, 60040-531 Fortaleza, CE (Brazil); Freire, Valder N. [Departamento de Física, Universidade Federal do Ceará, Caixa Postal 6030, 60455-760 Fortaleza, CE (Brazil)

    2017-06-15

    Powder samples of bulk monoclinic sodium trititanate Na{sub 2}Ti{sub 3}O{sub 7} were prepared carefully by solid state reaction, and its monoclinic P2{sub 1}/m crystal structure and morphology were characterized by X-ray powder diffraction (XRD) and scanning electron microscopy (SEM), respectively. Moreover, the sodium trititanate main energy band gap was estimated as E{sub g}=3.51±0.01 eV employing UV–Vis spectroscopy, which is smaller than the measured 3.70 eV energy gap published previously by other authors. Aiming to achieve a better understanding of the experimental data, density functional theory (DFT) computations were performed within the local density and generalized gradient approximations (LDA and GGA, respectively) taking into account dispersion effects through the scheme of Tkatchenko and Scheffler (GGA+TS). Optimal lattice parameters, with deviations relative to measurements Δa=−0.06 Å, Δb=0.02 Å, and Δc=−0.09 Å, were obtained at the GGA level, which was then used to simulate the sodium trititanate electronic and optical properties. Indirect band transitions have led to a theoretical gap energy value of about 3.25 eV. Our results, however, differ from pioneer DFT results with respect to the specific Brillouin zone vectors for which the indirect transition with smallest energy value occurs. Effective masses for electrons and holes were also estimated along a set of directions in reciprocal space. Lastly, our calculations revealed a relatively large degree of optical isotropy for the Na{sub 2}Ti{sub 3}O{sub 7} optical absorption and complex dielectric function. - Graphical abstract: Monoclinic sodium trititanate Na2Ti3O7 was characterized by experiment and dispersion-corrected DFT calculations. An indirect gap of 3.5 eV is predicted, with heavy electrons and anisotropic holes ruling its conductivity. - Highlights: • Monoclinic Na2Ti3O7 was characterized by experiment (XRD, SEM, UV–Vis spectroscopy). • DFT GGA+TS optimized geometry and

  1. A FORTRAN program for an IBM PC compatible computer for calculating kinematical electron diffraction patterns

    International Nuclear Information System (INIS)

    Skjerpe, P.

    1989-01-01

    This report describes a computer program which is useful in transmission electron microscopy. The program is written in FORTRAN and calculates kinematical electron diffraction patterns in any zone axis from a given crystal structure. Quite large unit cells, containing up to 2250 atoms, can be handled by the program. The program runs on both the Helcules graphic card and the standard IBM CGA card

  2. Structural, electronic properties and enhancement of electrical polarization in Er{sub 2}NiMnO{sub 6}/La{sub 2}NiMnO{sub 6} superlattice by first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Lu, Haipeng; Deng, Longjiang [National Engineering Research Center of Electromagnetic Radiation Control Materials, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054 (China); State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054 (China); Sun, Xun, E-mail: sunxunphy@hotmail.com; Hou, Zhihua; Yang, Wen; Wang, Siyuan; Xie, Jianliang [State Key Laboratory of Electronic Thin Films and Integrated Devices, University of Electronic Science and Technology of China, Chengdu, Sichuan, 610054 (China)

    2016-03-15

    Employing first-principles calculations, structural, electronic properties of new multiferroic material Er{sub 2}NiMnO{sub 6}/La{sub 2}NiMnO{sub 6} perovskite superlattice are investigated. This structure is computed as monoclinic phase with obvious distortion. The average in-plane anti-phase rotation angle, average out-of-plane in-phase rotation angle and other microscopic features are reported in this paper. Ni and Mn are found in this superlattice that stay high spin states. These microscopic properties play important roles in multiferroic properties. Based on these microscopic features, the relationship between the direction of spontaneous polarization and the order of substitution in neighboring A-O layers is explained. Finally, we try to enhance the electrical polarization magnitude by 32% by altering the previous superlattice as LaEr{sub 2}NiMnO{sub 7} structure. Our results show that both repulsion force of A site rare earth ions and the arrangement of B site ions can exert influences on spontaneous polarization.

  3. Structural, electronic properties and enhancement of electrical polarization in Er2NiMnO6/La2NiMnO6 superlattice by first-principles calculations

    Directory of Open Access Journals (Sweden)

    Haipeng Lu

    2016-03-01

    Full Text Available Employing first-principles calculations, structural, electronic properties of new multiferroic material Er2NiMnO6/La2NiMnO6 perovskite superlattice are investigated. This structure is computed as monoclinic phase with obvious distortion. The average in-plane anti-phase rotation angle, average out-of-plane in-phase rotation angle and other microscopic features are reported in this paper. Ni and Mn are found in this superlattice that stay high spin states. These microscopic properties play important roles in multiferroic properties. Based on these microscopic features, the relationship between the direction of spontaneous polarization and the order of substitution in neighboring A-O layers is explained. Finally, we try to enhance the electrical polarization magnitude by 32% by altering the previous superlattice as LaEr2NiMnO7 structure. Our results show that both repulsion force of A site rare earth ions and the arrangement of B site ions can exert influences on spontaneous polarization.

  4. Efficient k⋅p method for the calculation of total energy and electronic density of states

    OpenAIRE

    Iannuzzi, Marcella; Parrinello, Michele

    2001-01-01

    An efficient method for calculating the electronic structure in large systems with a fully converged BZ sampling is presented. The method is based on a k.p-like approximation developed in the framework of the density functional perturbation theory. The reliability and efficiency of the method are demostrated in test calculations on Ar and Si supercells

  5. Electronic structure and superconductivity of europium

    International Nuclear Information System (INIS)

    Nixon, Lane W.; Papaconstantopoulos, D.A.

    2010-01-01

    We have calculated the electronic structure of Eu for the bcc, hcp, and fcc crystal structures for volumes near equilibrium up to a calculated 90 GPa pressure using the augmented-plane-wave method in the local-density approximation. The frozen-core approximation was used with a semi-empirical shift of the f-states energies in the radial Schroedinger equation to move the occupied 4f valence states below the Γ 1 energy and into the core. This shift of the highly localized f-states yields the correct europium phase ordering with lattice parameters and bulk moduli in good agreement with experimental data. The calculated superconductivity properties under pressure for the bcc and hcp structures are also found to agree with and follow a T c trend similar to recent measurement by Debessai et al.

  6. Lattice QCD Calculation of Nucleon Structure

    International Nuclear Information System (INIS)

    Liu, Keh-Fei; Draper, Terrence

    2016-01-01

    It is emphasized in the 2015 NSAC Long Range Plan that 'understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics.' Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, ?NN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the 'quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the D_s meson decay constant f_D__s, the strangeness and charmness, the meson mass decomposition and the strange quark spin from the

  7. Lattice QCD Calculation of Nucleon Structure

    Energy Technology Data Exchange (ETDEWEB)

    Liu, Keh-Fei [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy; Draper, Terrence [University of Kentucky, Lexington, KY (United States). Dept. of Physics and Astronomy

    2016-08-30

    It is emphasized in the 2015 NSAC Long Range Plan that "understanding the structure of hadrons in terms of QCD's quarks and gluons is one of the central goals of modern nuclear physics." Over the last three decades, lattice QCD has developed into a powerful tool for ab initio calculations of strong-interaction physics. Up until now, it is the only theoretical approach to solving QCD with controlled statistical and systematic errors. Since 1985, we have proposed and carried out first-principles calculations of nucleon structure and hadron spectroscopy using lattice QCD which entails both algorithmic development and large-scale computer simulation. We started out by calculating the nucleon form factors -- electromagnetic, axial-vector, πNN, and scalar form factors, the quark spin contribution to the proton spin, the strangeness magnetic moment, the quark orbital angular momentum, the quark momentum fraction, and the quark and glue decomposition of the proton momentum and angular momentum. The first round of calculations were done with Wilson fermions in the `quenched' approximation where the dynamical effects of the quarks in the sea are not taken into account in the Monte Carlo simulation to generate the background gauge configurations. Beginning in 2000, we have started implementing the overlap fermion formulation into the spectroscopy and structure calculations. This is mainly because the overlap fermion honors chiral symmetry as in the continuum. It is going to be more and more important to take the symmetry into account as the simulations move closer to the physical point where the u and d quark masses are as light as a few MeV only. We began with lattices which have quark masses in the sea corresponding to a pion mass at ~ 300 MeV and obtained the strange form factors, charm and strange quark masses, the charmonium spectrum and the Ds meson decay constant fDs, the strangeness and charmness, the meson mass

  8. Electron/Photon Verification Calculations Using MCNP4B

    Energy Technology Data Exchange (ETDEWEB)

    D. P. Gierga; K. J. Adams

    1999-04-01

    MCNP4BW was released in February 1997 with significant enhancements to electron/photon transport methods. These enhancements have been verified against a wide range of published electron/photon experiments, spanning high energy bremsstrahlung production to electron transmission and reflection. The impact of several MCNP tally options and physics parameters was explored in detail. The agreement between experiment and simulation was usually within two standard deviations of the experimental and calculational errors. Furthermore, sub-step artifacts for bremsstrahlung production were shown to be mitigated. A detailed suite of electron depth dose calculations in water is also presented. Areas for future code development have also been explored and include the dependence of cell and detector tallies on different bremsstrahlung angular models and alternative variance reduction splitting schemes for bremsstrahlung production.

  9. Quantum Calculations of Electron Tunneling in Respiratory Complex III.

    Science.gov (United States)

    Hagras, Muhammad A; Hayashi, Tomoyuki; Stuchebrukhov, Alexei A

    2015-11-19

    The most detailed and comprehensive to date study of electron transfer reactions in the respiratory complex III of aerobic cells, also known as bc1 complex, is reported. In the framework of the tunneling current theory, electron tunneling rates and atomistic tunneling pathways between different redox centers were investigated for all electron transfer reactions comprising different stages of the proton-motive Q-cycle. The calculations reveal that complex III is a smart nanomachine, which under certain conditions undergoes conformational changes gating electron transfer, or channeling electrons to specific pathways. One-electron tunneling approximation was adopted in the tunneling calculations, which were performed using hybrid Broken-Symmetry (BS) unrestricted DFT/ZINDO levels of theory. The tunneling orbitals were determined using an exact biorthogonalization scheme that uniquely separates pairs of tunneling orbitals with small overlaps out of the remaining Franck-Condon orbitals with significant overlap. Electron transfer rates in different redox pairs show exponential distance dependence, in agreement with the reported experimental data; some reactions involve coupled proton transfer. Proper treatment of a concerted two-electron bifurcated tunneling reaction at the Q(o) site is given.

  10. Discussion of electron cross sections for transport calculations

    International Nuclear Information System (INIS)

    Berger, M.J.

    1983-01-01

    This paper deals with selected aspects of the cross sections needed as input for transport calculations and for the modeling of radiation effects in biological materials. Attention is centered mainly on the cross sections for inelastic interactions between electrons and water molecules and the use of these cross sections for the calculation of energy degradation spectra and of ionization and excitation yields. 40 references, 3 figures, 1 table

  11. First Principles Calculations of Electronic Excitations in 2D Materials

    DEFF Research Database (Denmark)

    Rasmussen, Filip Anselm

    electronic transport, optical and chemical properties. On the other hand it has shown to be a great starting point for a systematic pertubation theory approach to obtain the so-called quasiparticle spectrum. In the GW approximation one considers the considers the potential from a charged excitation...... as if it is being screened by the electrons in the material. This method has been very successful for calculating quasiparticle energies of bulk materials but results have been more varying for 2D materials. The reason is that the 2D confined electrons are less able to screen the added charge and some...

  12. First-principles calculations of 5d atoms doped hexagonal-AlN sheets: Geometry, magnetic property and the influence of symmetry and symmetry-breaking on the electronic structure

    International Nuclear Information System (INIS)

    Zhang Zhao-Fu; Zhou Tie-Ge; Zhao Hai-Yang; Wei Xiang-Lei

    2014-01-01

    The geometry, electronic structure and magnetic property of the hexagonal AlN (h-AlN) sheet doped by 5d atoms (Lu, Hf, Ta, W, Re, Os, Ir, Pt, Au and Hg) are investigated by first-principles calculations based on the density functional theory. The influence of symmetry and symmetry-breaking is also studied. There are two types of local symmetries of the doped systems: C 3v and D 3h . The symmetry will deviate from exact C 3v and D 3h for some particular dopants after optimization. The total magnetic moments of the doped systems are 0μ B for Lu, Ta and Ir; 1μ B for Hf, W, Pt and Hg; 2μ B for Re and Au; and 3μ B for Os and Al-vacancy. The total densities of state are presented, where impurity energy levels exist. The impurity energy levels and total magnetic moments can be explained by the splitting of 5d orbitals or molecular orbitals under different symmetries. (condensed matter: structural, mechanical, and thermal properties)

  13. Electronic structure and correlation effects in actinides

    International Nuclear Information System (INIS)

    Albers, R.C.

    1998-01-01

    This report consists of the vugraphs given at a conference on electronic structure. Topics discussed are electronic structure, f-bonding, crystal structure, and crystal structure stability of the actinides and how they are inter-related

  14. Ballistic transport and electronic structure

    NARCIS (Netherlands)

    Schep, Kees M.; Kelly, Paul J.; Bauer, Gerrit E.W.

    1998-01-01

    The role of the electronic structure in determining the transport properties of ballistic point contacts is studied. The conductance in the ballistic regime is related to simple geometrical projections of the Fermi surface. The essential physics is first clarified for simple models. For real

  15. Calculation of a concrete shielding for an ILU-8 D electron accelerator

    International Nuclear Information System (INIS)

    Helal, A.; Imam, A.

    1996-01-01

    A concrete shielding for an electron accelerator of 1 MeV is suggested to replace its structural steel shielding. The thickness of such a shield is calculated. The calculational model used is based on standard and transmission curves given in the literature. The calculated concrete shielding is generally adequate to attenuate the accelerator produced radiation to a level 1 μ Gy/h or less at any point outside of the vault enclosure. 5 figs

  16. Calculation of a concrete shielding for an ILU-8 D electron accelerator

    Energy Technology Data Exchange (ETDEWEB)

    Helal, A [Nuclear Research Center, AEA, Cairo (Egypt); Imam, A [National Center for Nuclear Safety and Radiation Control, AEA, Cairo (Egypt)

    1997-12-31

    A concrete shielding for an electron accelerator of 1 MeV is suggested to replace its structural steel shielding. The thickness of such a shield is calculated. The calculational model used is based on standard and transmission curves given in the literature. The calculated concrete shielding is generally adequate to attenuate the accelerator produced radiation to a level 1 {mu} Gy/h or less at any point outside of the vault enclosure. 5 figs.

  17. Electronic structure of metallic glasses

    International Nuclear Information System (INIS)

    Oelhafen, P.; Lapka, R.; Gubler, U.; Krieg, J.; DasGupta, A.; Guentherodt, H.J.; Mizoguchi, T.; Hague, C.; Kuebler, J.; Nagel, S.R.

    1981-01-01

    This paper is organized in six sections and deals with (1) the glassy transition metal alloys, their d-band structure, the d-band shifts on alloying and their relation to the alloy heat of formation (ΔH) and the glass forming ability, (2) the glass to crystal phase transition viewed by valence band spectroscopy, (3) band structure calculations, (4) metallic glasses prepared by laser glazing, (5) glassy normal metal alloys, and (6) glassy hydrides

  18. Electronic structure of metal clusters

    International Nuclear Information System (INIS)

    Wertheim, G.K.

    1989-01-01

    Photoemission spectra of valence electrons in metal clusters, together with threshold ionization potential measurements, provide a coherent picture of the development of the electronic structure from the isolated atom to the large metallic cluster. An insulator-metal transition occurs at an intermediate cluster size, which serves to define the boundary between small and large clusters. Although the outer electrons may be delocalized over the entire cluster, a small cluster remains insulating until the density of states near the Fermi level exceeds 1/kT. In large clusters, with increasing cluster size, the band structure approaches that of the bulk metal. However, the bands remain significantly narrowed even in a 1000-atom cluster, giving an indication of the importance of long-range order. The core-electron binding-energy shifts of supported metal clusters depend on changes in the band structure in the initial state, as well as on various final-state effects, including changes in core hole screening and the coulomb energy of the final-state charge. For cluster supported on amorphous carbon, this macroscopic coulomb shift is often dominant, as evidenced by the parallel shifts of the core-electron binding energy and the Fermi edge. Auger data confirm that final-state effects dominate in cluster of Sn and some other metals. Surface atom core-level shifts provide a valuable guide to the contributions of initial-state changes in band structure to cluster core-electron binding energy shifts, especially for Au and Pt. The available data indicate that the shift observed in supported, metallic clusters arise largely from the charge left on the cluster by photoemission. As the metal-insulator transition is approached from above, metallic screening is suppressed and the shift is determined by the local environment. (orig.)

  19. Structure of conduction electrons on polysilanes

    Energy Technology Data Exchange (ETDEWEB)

    Ichikawa, Tsuneki [Hokkaido Univ., Sapporo (Japan); Kumagai, Jun

    1998-10-01

    The orbital structures of conduction electrons on permethylated oligosilane, Si{sub 2n}(CH{sub 3}){sub 2n+2}(n = 2 - 8), and poly(cyclohexylmethylsilane) have been determined by the electron spin-echo envelope modulation signals of the radical anions of these silanes in a deuterated rigid matrix at 77 K. The conduction electron on permethylated oligosilane is delocalized over the entire main chain, whereas that on poly(cyclohexylmethylsilane) is localized on a part of the main chain composed of about six Si atoms. Quantum-chemical calculations suggest that Anderson localization due to fluctuation of {sigma} conjugation by conformational disorder of the main chain is responsible for the localization of both the conduction electron and the hole. (author)

  20. Electronic structure of hcp transition metals

    DEFF Research Database (Denmark)

    Jepsen, O.; Andersen, O. Krogh; Mackintosh, A. R.

    1975-01-01

    Using the linear muffin-tin-orbital method described in the previous paper, we have calculated the electronic structures of the hcp transition metals, Zr, Hf, Ru, and Os. We show how the band structures of these metals may be synthesized from the sp and d bands, and illustrate the effects...... of hybridization, relativistic band shifts, and spin-orbit coupling by the example of Os. By making use of parameters derived from the muffin-tin potential, we discuss trends in the positions and widths of the energy bands, especially the d bands, as a function of the location in the periodic table. The densities...... of states of the four metals are presented, and the calculated heat capacities compared with experiment. The Fermi surfaces of both Ru and Os are found to be in excellent quantitative agreement with de Haas-van Alphen measurements, indicating that the calculated d-band position is misplaced by less than 10...

  1. Electronic structure and formation energy of a vacancy in aluminum

    International Nuclear Information System (INIS)

    Chakraborty, B.; Siegel, R.W.

    1981-11-01

    The electronic structure of a vacancy in Al was calculated self-consistently using norm-conserving ionic pseudopotentials obtained from ab initio atomic calculations. A 27-atom-site supercell containing 1 vacancy and 26 atoms was used to simulate the environment of the vacancy. A vacancy formation energy of 1.5 eV was also calculated (cf. the experimental value of 0.66 eV). The effects of the supercell and the nature of the ionic potential on the resulting electronic structure and formation energy are discussed. Results for the electronic structure of a divacancy are also presented. 3 figures

  2. Three-dimensional electron-beam dose calculations

    International Nuclear Information System (INIS)

    Shiu, A.S.

    1988-01-01

    The MDAH pencil-beam algorithm developed by Hogstrom et al (1981) has been widely used in clinics for electron-beam dose calculations for radiotherapy treatment planning. The primary objective of this research was to address several deficiencies of that algorithm and to develop an enhanced version. Two enhancements were incorporated into the pencil-beam algorithm; one models fluence rather than planar fluence, and the other models the bremsstrahlung dose using measured beam data. Comparisons of the resulting calculated dose distributions with measured dose distributions for several test phantoms have been made. From these results it is concluded (1) that the fluence-based algorithm is more accurate to use for the dose calculation in an inhomogeneous slab phantom, and (2) the fluence-based calculation provides only a limited improvement to the accuracy the calculated dose in the region just downstream of the lateral edge of an inhomogeneity. A pencil-beam redefinition model was developed for the calculation of electron-beam dose distributions in three dimensions

  3. Parquet theory in nuclear structure calculations

    International Nuclear Information System (INIS)

    Bergli, Elise

    2010-01-01

    The thesis concerns a numerical implementation of the Parquet summation of diagrams within Green's functions theory applied to calculations of nuclear systems. The main motivation has been to investigate whether it is possible to develop this approach to a level comparable in accuracy and reliability to other ab initio nuclear structure methods. The Green's functions approach is theoretically well-established in many-body theory, but to our knowledge, no actual application to nuclear systems has been previously published. It has a number of desirable properties, foremost the gently scaling with system size compared to direct diagonalization and the closeness to experimentally accessible quantities. The main drawback is the numerical instabilities due to the pole structure of the one-particle propagator, leading to convergence difficulties. This issue is one of the main focal points of the work presented in this thesis, and strategies to improve the convergence properties are described and investigated. We have applied the method both to a simple model which can be solved by exact diagonalization and to the more realistic 4 He system. The results shows that our implementation is close to the exact solution in the simple model as long as the interaction strengths are small. As the number of particles increases, convergence is increasingly hard to obtain. In the 4 He case, we obtain results in the vicinity of the results from comparable approaches. The numerical in-stabilities in the current implementation still prevents the desired accuracy and stability necessary to achieve the current benchmark standards. (Author)

  4. Graph-based linear scaling electronic structure theory

    Energy Technology Data Exchange (ETDEWEB)

    Niklasson, Anders M. N., E-mail: amn@lanl.gov; Negre, Christian F. A.; Cawkwell, Marc J.; Swart, Pieter J.; Germann, Timothy C.; Bock, Nicolas [Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Mniszewski, Susan M.; Mohd-Yusof, Jamal; Wall, Michael E.; Djidjev, Hristo [Computer, Computational, and Statistical Sciences Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (United States); Rubensson, Emanuel H. [Division of Scientific Computing, Department of Information Technology, Uppsala University, Box 337, SE-751 05 Uppsala (Sweden)

    2016-06-21

    We show how graph theory can be combined with quantum theory to calculate the electronic structure of large complex systems. The graph formalism is general and applicable to a broad range of electronic structure methods and materials, including challenging systems such as biomolecules. The methodology combines well-controlled accuracy, low computational cost, and natural low-communication parallelism. This combination addresses substantial shortcomings of linear scaling electronic structure theory, in particular with respect to quantum-based molecular dynamics simulations.

  5. First principles calculations of the electronic structure and magnetic properties of Y(Fe,M)9.2 and Y(Fe,M)9.2C (M= Si, Ga, Zr)

    Science.gov (United States)

    Tian, Guang; Zha, Liang; Yang, Wenyun; Qiao, Guanyi; Wang, Changsheng; Yang, Yingchang; Yang, Jinbo

    2018-06-01

    The preferential site substitution of the Fe by Si, Ga and Zr in the Y(Fe,M)9.2 and Y(Fe,M)9.2C compounds, and the doping effects on the magnetic properties have been studied by the first-principles calculations. It is found that the doping of the Si or Zr can improve the thermodynamic stability of the 1:9 phase, while the substitution of the Fe by Ga makes it unstable. Si atom tends to enter the 3g crystal site and Zr prefers to occupy the 2e site when Y(Fe,M)9.2 and their carbides are synthesized. Although the substitution of the Fe by Si and Zr will reduce the total magnetic moments of the YFe9.2 and their carbides, the volumetric and the d-band narrowing effects caused by the doping can still modify the electron density distributions of the Fe near the Fermi level, improving the magnetic ordering temperature of the non-carbonated compound YFe9.2. The calculated magnetic ordering temperatures of Y(Fe,M)9.2C decrease with the increasing content of the doping elements M due to the stronger hybridization of the d bands in the carbides. For the rare-earth(RE) iron based intermetallics REFe9.2 with the TbCu7-type structure, it is suggested that Zr is able to stabilize the phase and enhance the magnetic ordering temperature, indicating the possible further application in the field of permanent magnets, which has not been reported before.

  6. Calculation of helium-like ion dipole susceptibility with account for electron interaction

    International Nuclear Information System (INIS)

    Pal'chikov, V.G.; Tkachev, A.N.

    1989-01-01

    Numerical estimations of electron interaction effects are carried out for helium-like ions inserted in a homogeneous electric field. Statistical dipole polarizations and hyperpolarizations are calculated for the main state taking into account corrections of the first order to approximation of noninteracting electrons. Summation according to the full spectrum of intermediate states is carried out by the method of Coulomb-Green functions (CGF), that permitted to use analytical methods to calculate matrix elements of correlation diagrams. When calculating polarizations, relativistic corrections ∼(αZ) 2 , where α - the constant of a fine structure, Z-nucleus charge, are taken into account

  7. Calculation and construction of electron-diffraction photographs using computer

    International Nuclear Information System (INIS)

    Khayurov, S.S.; Notkin, A.B.

    1981-01-01

    A method of computer construction and indexing of theoretical electronograms for monophase structures with arbitrary type of crystal lattice and for polyphase ones with known orientational coorrelations between phases is presented. Electron-diffraction photograph is presented, obtained from the foil area of two-phase VT22 alloy at β phase orientation in comparison with theoretical electron-diffraction photographs, built ap by computer, with the [100] β phase zone axis and with three variants of α phase orientation relatively to β phase. It is shown that on the experimental electron-diffraction photograph simultaneously presents α-phase three orientations, which reflexes can be indexing correctly [ru

  8. Ab initio calculation of electron excitation energies in solids

    International Nuclear Information System (INIS)

    Louie, S.G.

    1996-02-01

    Progress in the first-principles calculation of electron excitation energies in solids is discussed. Quasiparticle energies are computed by expanding the electron self energy to first order in the screened Coulomb interaction in the so-called GW approximation. The method was applied to explain and predict spectroscopic properties of a variety of systems. Several illustrative applications to semiconductors, materials under pressure, chemisorption, and point defects in solids are presented. A recent reformulation of the method employing mixed- space functions and imaginary time techniques is also discussed

  9. Calculation of the mobility of electrons injected in liquid argon

    International Nuclear Information System (INIS)

    Ascarelli, G.

    1986-01-01

    A model calculation is carried out in which we evaluate the mobility of electrons injected in liquid argon. Scattering by both phonons and static density fluctuations is taken into account. The calculation for the mobility limited by phonon scattering differs from the usual calculation in crystals by considering both the local changes in the deformation potential and the changes of the amplitude of the phonons that are caused by the existence of density fluctuations. The calculation of the mobility limited by scattering from density fluctuations is carried out with the assumption that they give rise to a square-well (or barrier) potential that will scatter the electrons. The above perturbation ΔV 0 is related to a density fluctuation Δn by ΔV 0 = V 0 (n-bar+Δn)-V 0 (n-bar). The scattering volumes Ω, where the density fluctuation Δn is located, are weighted by exp(-r/xi) where xi is the correlation length and r is the radius of Ω. The magnitude of the different density fluctuations is weighted by exp[-(Δn) 2 Ω/2nS(0)], where S(0) = nk/sub B/TK/sub T/, K/sub T/ is the isothermal compressibility. The calculation of the mean free path is carried out using partial waves. Both scattering mechanisms, scattering by phonons and static density fluctuations, give comparable contributions to the mobility

  10. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    The results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, the pseudopotential method, Hartree-Fock theory as evaluated by Kennedy and Manson, and Amusia's random phase approximation with exchange (RPAE). Extended Huekel theory is applied to GaAs, GaP, and to the nitrogen isoelectronic trap in GaAs and GaP. The computer perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. By means of model calculations for an independent electron metal, exact lineshapes are obtained for the photon absorption, emission and photoemission spectra of deep core states. 97 references

  11. Electronic, vibrational and related properties of group IV metal oxides by ab initio calculations

    International Nuclear Information System (INIS)

    Leite Alves, H.W.; Silva, C.C.; Lino, A.T.; Borges, P.D.; Scolfaro, L.M.R.; Silva, E.F. da

    2008-01-01

    We present our theoretical results for the structural, electronic, vibrational and optical properties of MO 2 (M = Sn, Zr, Hf and Ti) obtained by first-principles calculations. Relativistic effects are demonstrated to be important for a realistic description of the detailed structure of the electronic frequency-dependent dielectric function, as well as of the carrier effective masses. Based on our results, we found that the main contribution of the high values calculated for the oxides dielectric constants arises from the vibrational properties of these oxides, and the vibrational static dielectric constant values diminish with increasing pressure

  12. Calculation of electron scattering on the He+ ion

    International Nuclear Information System (INIS)

    Bray, I.; McCarthy, I.E.; Wigley, J.; Stelbovics, A.T.

    1993-11-01

    The Convergent Close-Coupling method is applied to the calculation of electron scattering on the ground state of He + . The inclusion of the treatment of the continuum, even below the ionization threshold, significantly reduces the calculated 2S cross section. Generally, it shows good agreement with the measurements of the 2S excitation cross section, though in the vicinity of a few eV near threshold the results are characteristically higher than the experiment. Complete quantitative agreement is obtained with the measurement of the total ionization cross section from threshold to 700 eV. 18 refs., 3 fig

  13. First-principles calculations of heat capacities of ultrafast laser-excited electrons in metals

    International Nuclear Information System (INIS)

    Bévillon, E.; Colombier, J.P.; Recoules, V.; Stoian, R.

    2015-01-01

    Ultrafast laser excitation can induce fast increases of the electronic subsystem temperature. The subsequent electronic evolutions in terms of band structure and energy distribution can determine the change of several thermodynamic properties, including one essential for energy deposition; the electronic heat capacity. Using density functional calculations performed at finite electronic temperatures, the electronic heat capacities dependent on electronic temperatures are obtained for a series of metals, including free electron like, transition and noble metals. The effect of exchange and correlation functionals and the presence of semicore electrons on electronic heat capacities are first evaluated and found to be negligible in most cases. Then, we tested the validity of the free electron approaches, varying the number of free electrons per atom. This shows that only simple metals can be correctly fitted with these approaches. For transition metals, the presence of localized d electrons produces a strong deviation toward high energies of the electronic heat capacities, implying that more energy is needed to thermally excite them, compared to free sp electrons. This is attributed to collective excitation effects strengthened by a change of the electronic screening at high temperature

  14. Electronic structure theory of the superheavy elements

    Energy Technology Data Exchange (ETDEWEB)

    Eliav, Ephraim, E-mail: ephraim@tau.ac.il [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel); Fritzsche, Stephan, E-mail: s.fritzsche@gsi.de [Helmholtz-Institut Jena, Fröbelstieg 3, D-07743 Jena (Germany); Theoretisch-Physikalisches Institut, Friedrich-Schiller-Universität Jena, D-07743 Jena (Germany); Kaldor, Uzi, E-mail: kaldor@tau.ac.il [School of Chemistry, Tel Aviv University, 6997801 Tel Aviv (Israel)

    2015-12-15

    High-accuracy calculations of atomic properties of the superheavy elements (SHE) up to element 122 are reviewed. The properties discussed include ionization potentials, electron affinities and excitation energies, which are associated with the spectroscopic and chemical behavior of these elements, and are therefore of considerable interest. Accurate predictions of these quantities require high-order inclusion of relativity and electron correlation, as well as large, converged basis sets. The Dirac–Coulomb–Breit Hamiltonian, which includes all terms up to second order in the fine-structure constant α, serves as the framework for the treatment; higher-order Lamb shift terms are considered in some selected cases. Electron correlation is treated by either the multiconfiguration self-consistent-field approach or by Fock-space coupled cluster theory. The latter is enhanced by the intermediate Hamiltonian scheme, allowing the use of larger model (P) spaces. The quality of the calculations is assessed by applying the same methods to lighter homologs of the SHEs and comparing with available experimental information. Very good agreement is obtained, within a few hundredths of an eV, and similar accuracy is expected for the SHEs. Many of the properties predicted for the SHEs differ significantly from what may be expected by straightforward extrapolation of lighter homologs, demonstrating that the structure and chemistry of SHEs are strongly affected by relativity. The major scientific challenge of the calculations is to find the electronic structure and basic atomic properties of the SHE and assign its proper place in the periodic table. Significant recent developments include joint experimental–computational studies of the excitation spectrum of Fm and the ionization energy of Lr, with excellent agreement of experiment and theory, auguring well for the future of research in the field.

  15. Molecular structures from density functional calculations with simulated annealing

    International Nuclear Information System (INIS)

    Jones, R.O.

    1991-01-01

    The geometrical structure of any aggregate of atoms is one of its basic properties and, in principle, straightforward to predict. One chooses a structure, determines the total energy E of the system of electrons and ions, and repeats the calculation for all possible geometries. The ground state structure is that with the lowest energy. A quantum mechanical calculation of the exact wave function Ψ would lead to the total energy, but this is practicable only in very small molecules. Furthermore, the number of local minima in the energy surface increases dramatically with increasing molecular size. While traditional ab initio methods have had many impressive successes, the difficulties have meant that they have focused on systems with relatively few local minima, or have used experiments or experience to limit the range of geometries studied. On the other hand, calculations for much larger molecules and extended systems are often forced to use simplifying assumptions about the interatomic forces that limit their predictive capability. The approach described here avoids both of these extremes: Total energies of predictive value are calculated without using semi-empirical force laws, and the problem of multiple minima in the energy surface is addressed. The density functional formalism, with a local density approximation for the exchange-correlation energy, allows one to calculate the total energy for a given geometry in an efficient, if approximate, manner. Calculations for heavier elements are not significantly more difficult than for those in the first row and provide an ideal way to study bonding trends. When coupled with finite-temperature molecular dynamics, this formalism can avoid many of the energetically unfavorable minima in the energy surface. We show here that the method leads to surprising and exciting results. (orig.)

  16. Electronic structure of super heavy atoms revisited

    International Nuclear Information System (INIS)

    Gitman, D M; Levin, A D; Tyutin, I V; Voronov, B L

    2013-01-01

    The electronic structure of an atom with Z ⩽ Z c = 137 can be described by the Dirac equation with the Coulomb field of a point charge Ze. It was believed that the Dirac equation with Z > Z c poses difficulties because the formula for the lower energy level of the Dirac Hamiltonian formally gives imaginary eigenvalues. But a strict mathematical consideration shows that difficulties with the electronic spectrum for Z > Z c do not arise if the Dirac Hamiltonian is correctly defined as a self-adjoint operator. In this paper, we briefly summarize the main physical results of that consideration in a form suitable for physicists with some additional new details and numerical calculations of the electronic spectra. (comment)

  17. Ab initio calculation of the electronic and optical properties of solid pentacene

    International Nuclear Information System (INIS)

    Tiago, Murilo L.; Northrup, John E.; Louie, Steve G.

    2002-01-01

    The optical and electronic properties of crystalline pentacene are studied, using a first-principles Green's-function approach. The quasiparticle energies are calculated within the GW approximation and the electron-hole excitations are computed by solving the Bethe-Salpeter equation. We investigate the role of polymorphism on the electronic energy gap and linear optical spectrum by studying two different crystalline phases: the solution-phase structure and the vapor-phase structure. charge-transfer excitons are found to dominate the optical spectrum. Excitons with sizable binding energies are predicted for both phases

  18. QED Based Calculation of the Fine Structure Constant

    Energy Technology Data Exchange (ETDEWEB)

    Lestone, John Paul [Los Alamos National Lab. (LANL), Los Alamos, NM (United States)

    2016-10-13

    Quantum electrodynamics is complex and its associated mathematics can appear overwhelming for those not trained in this field. Here, semi-classical approaches are used to obtain a more intuitive feel for what causes electrostatics, and the anomalous magnetic moment of the electron. These intuitive arguments lead to a possible answer to the question of the nature of charge. Virtual photons, with a reduced wavelength of λ, are assumed to interact with isolated electrons with a cross section of πλ2. This interaction is assumed to generate time-reversed virtual photons that are capable of seeking out and interacting with other electrons. This exchange of virtual photons between particles is assumed to generate and define the strength of electromagnetism. With the inclusion of near-field effects the model presented here gives a fine structure constant of ~1/137 and an anomalous magnetic moment of the electron of ~0.00116. These calculations support the possibility that near-field corrections are the key to understanding the numerical value of the dimensionless fine structure constant.

  19. Numerical shoves and countershoves in electron transport calculations

    International Nuclear Information System (INIS)

    Filippone, W.L.

    1986-01-01

    The justification for applying the relatively complex (compared to S/sub n/) streaming ray (SR) algorithm to electron transport problems is its potential for doing rapid and accurate calculations. Because of the Lagrangian treatment of the cell-uncollided electrons, the only significant sources of error are the numerical treatment of the scattering kernel and the spatial differencing scheme used for the cell-collided electrons. Considerable progress has been made in reducing the former source of error. If one is willing to pay the price, the latter source of error can be reduced to any desired level by refining the mesh size or by using high-order differencing schemes. Here the method of numerical shoves and countershoves is introduced, which reduces spatial differencing errors using relatively little additional computational effort

  20. Compilation of the calculation elements of the electronic equipments reliability

    International Nuclear Information System (INIS)

    Lefevre, R.; D'Harcourt, A.; Dupuy, G.

    1968-01-01

    The aim of this work is to allow the practical execution of the estimated calculation of the electronic devices reliability and to standardize the source and the approach of the calculations while giving a systematic character to their execution mode. The systematic character of the calculations allows a comparison of the reliability of different materials and a rapid control of the calculations validity; at last, it brings out the use conditions of all the components of a set. A reliability calculation made according to the method described here reveals: -components badly used -the relative influence on the reliability of the set, of a component or a components group taking into account of the number, of the characteristics and of the use of these ones. At last, the results of the calculation allows to organize the exploitation (availability) and the maintenance (staff, stock of components) of the materials. The failure rates given in this book are only relating to the components service-life and do not correspond to precocious failures. (authors) [fr

  1. Electronic band structures of binary skutterudites

    International Nuclear Information System (INIS)

    Khan, Banaras; Aliabad, H.A. Rahnamaye; Saifullah; Jalali-Asadabadi, S.; Khan, Imad; Ahmad, Iftikhar

    2015-01-01

    The electronic properties of complex binary skutterudites, MX 3 (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures

  2. Electronic band structures of binary skutterudites

    Energy Technology Data Exchange (ETDEWEB)

    Khan, Banaras [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Aliabad, H.A. Rahnamaye [Department of Physics, Hakim Sabzevari University, Sabzevar (Iran, Islamic Republic of); Saifullah [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Jalali-Asadabadi, S. [Department of Physics, Faculty of Science, University of Isfahan (UI), 81744 Isfahan (Iran, Islamic Republic of); Khan, Imad [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan); Ahmad, Iftikhar, E-mail: ahma5532@gmail.com [Center for Computational Materials Science, University of Malakand, Chakdara (Pakistan); Department of Physics, University of Malakand, Chakdara (Pakistan)

    2015-10-25

    The electronic properties of complex binary skutterudites, MX{sub 3} (M = Co, Rh, Ir; X = P, As, Sb) are explored, using various density functional theory (DFT) based theoretical approaches including Green's Function (GW) as well as regular and non-regular Tran Blaha modified Becke Jhonson (TB-mBJ) methods. The wide range of calculated bandgap values for each compound of this skutterudites family confirm that they are theoretically as challenging as their experimental studies. The computationally expensive GW method, which is generally assume to be efficient in the reproduction of the experimental bandgaps, is also not very successful in the calculation of bandgaps. In this article, the issue of the theoretical bandgaps of these compounds is resolved by reproducing the accurate experimental bandgaps, using the recently developed non-regular TB-mBJ approach, based on DFT. The effectiveness of this technique is due to the fact that a large volume of the binary skutterudite crystal is empty and hence quite large proportion of electrons lie outside of the atomic spheres, where unlike LDA and GGA which are poor in the treatment of these electrons, this technique properly treats these electrons and hence reproduces the clear electronic picture of these compounds. - Highlights: • Theoretical and experimental electronic band structures of binary skutterudites are reviewed. • The literature reveals that none of the existing theoretical results are consistent with the experiments. • GW, regular and non-regular TB-mBJ methods are used to reproduce the correct results. • The GW and regular TB-mBJ results are better than the available results in literature. • However, non-regular TB-mBJ reproduces the correct experimental band structures.

  3. Electronic structure and superconductivity of fcc Cr

    International Nuclear Information System (INIS)

    Xu, J.; Freeman, A.J.; Jarlborg, T.; Brodsky, M.B.

    1984-01-01

    Results of self-consistent electronic structure calculations are reported for metastable fcc Cr metal. Unlike the case of bcc Cr which has E/sub F/ at a minimum in the density of states (DOS), the DOS at E/sub F/ in fcc Cr is at a peak making this one of the higher-DOS metals with the fcc structure (e.g., comparable with that of Ni and Pt). A calculated Stoner factor of 0.82 indicates that ferromagnetic ordering is not expected. Calculations of the electron-phonon coupling parameter lambda and superconducting transition temperature T/sub c/ were made using the rigid-ion approximation and strong-coupling theory with various estimates of the (unknown) phonon contribution. We conclude that T/sub c/'sroughly-equal2.5 K are reasonable, although they are substantially smaller than the T/sub c/roughly-equal10 K derived from measurements on Au-Cr-Au sandwiches

  4. Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

    International Nuclear Information System (INIS)

    Yuan, Junhui; Yu, Niannian; Xue, Kanhao; Miao, Xiangshui

    2017-01-01

    Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

  5. Stability, electronic and thermodynamic properties of aluminene from first-principles calculations

    Energy Technology Data Exchange (ETDEWEB)

    Yuan, Junhui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Yu, Niannian [School of Science, Wuhan University of Technology, Wuhan, Hubei 430070 (China); Xue, Kanhao, E-mail: xkh@hust.edu.cn [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China); Miao, Xiangshui [School of Optical and Electronic Information, Huazhong University of Science and Technology, Wuhan, Hubei 430074 (China)

    2017-07-01

    Highlights: • We have predicted two NEW stable phases of atomic layer aluminum, buckled and 8-Pmmn aluminene. • We have revealed the electronic structures and bonding characteristics of aluminene. • Thermodynamic properties of aluminene were investigated based on phonon properties. - Abstract: Using first-principles calculations based on density functional theory (DFT), we have investigated the structure stability and electronic properties of both buckled and 8-Pmmn phase aluminene. Phonon dispersion analysis reveals that the buckled and 8-Pmmn aluminene are dynamically stable. The band structure shows that both the buckled and 8-Pmmn aluminene exhibit metallic behavior. Finally, the thermodynamic properties are investigated based on phonon properties.

  6. Electronic structure of Mo and W investigated with positron annihilation

    Energy Technology Data Exchange (ETDEWEB)

    Dutschke, Markus [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Sekania, Michael [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Andronikashvili Institute of Physics, Tbilisi (Georgia); Benea, Diana [Faculty of Physics, Babes-Bolyai University, Cluj-Napoca (Romania); Department of Chemistry, Ludwig Maximilian University of Munich (Germany); Ceeh, Hubert; Weber, Joseph A.; Hugenschmidt, Christoph [FRM II, Technische Universitaet Muenchen, Garching (Germany); Chioncel, Liviu [Theoretical Physics III, Center for Electronic Correlations and Magnetism, Institute of Physics, University of Augsburg (Germany); Augsburg Center for Innovative Technologies, University of Augsburg (Germany)

    2016-07-01

    We perform electronic structure calculations to analyze the momentum distribution of the transition metals molybdenum and tungsten. We study the influence of positron-electron and the electron-electron interactions on the shape of the two-dimensional angular correlation of positron annihilation radiation (2D-ACAR) spectra. Our analysis is performed within the framework of the combined Density Functional (DFT) and Dynamical Mean-Field Theory (DMFT). Computed spectra are compared with recent experimental investigations.

  7. Discrete-ordinates electron transport calculations using standard neutron transport codes

    International Nuclear Information System (INIS)

    Morel, J.E.

    1979-01-01

    The primary purpose of this work was to develop a method for using standard neutron transport codes to perform electron transport calculations. The method is to develop approximate electron cross sections which are sufficiently well-behaved to be treated with standard S/sub n/ methods, but which nonetheless yield flux solutions which are very similar to the exact solutions. The main advantage of this approach is that, once the approximate cross sections are constructed, their multigroup Legendre expansion coefficients can be calculated and input to any standard S/sub n/ code. Discrete-ordinates calculations were performed to determine the accuracy of the flux solutions for problems corresponding to 1.0-MeV electrons incident upon slabs of aluminum and gold. All S/sub n/ calculations were compared with similar calculations performed with an electron Monte Carlo code, considered to be exact. In all cases, the discrete-ordinates solutions for integral flux quantities (i.e., scalar flux, energy deposition profiles, etc.) are generally in agreement with the Monte Carlo solutions to within approximately 5% or less. The central conclusion is that integral electron flux quantities can be efficiently and accurately calculated using standard S/sub n/ codes in conjunction with approximate cross sections. Furthermore, if group structures and approximate cross section construction are optimized, accurate differential flux energy spectra may also be obtainable without having to use an inordinately large number of energy groups. 1 figure

  8. Electronic and optical properties of new multifunctional materials via half-substituted hematite: First principles calculations

    KAUST Repository

    Yang, Hua; Mi, Wenbo; Bai, Haili; Cheng, Yingchun

    2012-01-01

    Electronic structure and optical properties of α-FeMO 3 systems (M = Sc, Ti, V, Cr, Cu, Cd or In) have been investigated using first principles calculations. All of the FeMO 3 systems have a large net magnetic moment. The ground state of pure α-Fe 2

  9. Electron scattering and nuclear structure

    International Nuclear Information System (INIS)

    Frois, B.

    1987-01-01

    The search for the appropriate degrees of freedom to describe nuclei is the central focus of nuclear physics today. Therefore the authors explore in this review their current understanding of nuclear structure as defined by electromagnetic data. The precision of the electromagnetic probe allows us to define accurately the limits of present theoretical descriptions. The authors review here a broad range of subjects that have been addressed by recent experiments, from the study of meson exchange currents and single-particle distributions to collective excitations in heavy nuclei. However, they do not discuss elastic magnetic scattering, inelastic excitation of discrete states, or single-nucleon knockout reactions since these reactions were recently reviewed. The principal aim of this review is to offer a fresh perspective on nuclear structure, based on the new generation of electron scattering data presented here and in the above-mentioned articles

  10. Structural stability, electronic structure and mechanical properties of actinide carbides AnC (An = U, Np)

    International Nuclear Information System (INIS)

    Manikandan, M.; Santhosh, M.; Rajeswarapalanichamy, R.

    2016-01-01

    Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of actinide carbides AnC (An=U, Np) for three different crystal structures, namely NaCl, CsCl and ZnS. Among the considered structures, NaCl structure is found to be the most stable structure for these carbides at normal pressure. A pressure induced structural phase transition from NaCl to ZnS is observed. The electronic structure reveals that these carbides are metals. The calculated elastic constants indicate that these carbides are mechanically stable at normal pressure.

  11. Correlated electronic structure of CeN

    Energy Technology Data Exchange (ETDEWEB)

    Panda, S.K., E-mail: swarup.panda@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Di Marco, I. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); Delin, A. [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden); KTH Royal Institute of Technology, School of Information and Communication Technology, Department of Materials and Nano Physics, Electrum 229, SE-164 40 Kista (Sweden); KTH Royal Institute of Technology, Swedish e-Science Research Center (SeRC), SE-100 44 Stockholm (Sweden); Eriksson, O., E-mail: olle.eriksson@physics.uu.se [Department of Physics and Astronomy, Uppsala University, P.O. Box 516, SE-751 20 Uppsala (Sweden)

    2016-04-15

    Highlights: • The electronic structure of CeN is studied within the GGA+DMFT approach using SPTF and Hubbard I approximation. • 4f spectral functions from SPTF and Hubbard I are coupled to explain the various spectroscopic manifestations of CeN. • The calculated XPS and BIS spectra show good agreement with the corresponding experimental spectra. • The contribution of the various l-states and the importance of cross-sections for the photoemission process are analyzed. - Abstract: We have studied in detail the electronic structure of CeN including spin orbit coupling (SOC) and electron–electron interaction, within the dynamical mean-field theory combined with density-functional theory in generalized gradient approximation (GGA+DMFT). The effective impurity problem has been solved through the spin-polarized T-matrix fluctuation-exchange (SPTF) solver and the Hubbard I approximation (HIA). The calculated l-projected atomic partial densities of states and the converged potential were used to obtain the X-ray-photoemission-spectra (XPS) and Bremstrahlung Isochromat spectra (BIS). Following the spirit of Gunnarsson–Schonhammer model, we have coupled the SPTF and HIA 4f spectral functions to explain the various spectroscopic manifestations of CeN. Our computed spectra in such a coupled scheme explain the experimental data remarkably well, establishing the validity of our theoretical model in analyzing the electronic structure of CeN. The contribution of the various l-states in the total spectra and the importance of cross sections are also analyzed in detail.

  12. The electronic structure of impurities in semiconductors

    CERN Multimedia

    Nylandsted larsen, A; Svane, A

    2002-01-01

    The electronic structure of isolated substitutional or interstitial impurities in group IV, IV-IV, and III-V compound semiconductors will be studied. Mössbauer spectroscopy will be used to investigate the incorporation of the implanted isotopes on the proper lattice sites. The data can be directly compared to theoretical calculations using the LMTO scheme. Deep level transient spectroscopy will be used to identify the band gap levels introduced by metallic impurities, mainly in Si~and~Si$ _{x}$Ge$_{1-x}$. \\\\ \\\\

  13. Phase stability and electronic structure of transition-metal aluminides

    International Nuclear Information System (INIS)

    Carlsson, A.E.

    1992-01-01

    This paper will describe the interplay between die electronic structure and structural energetics in simple, complex, and quasicrystalline Al-transition metal (T) intermetallics. The first example is the Ll 2 -DO 22 competition in Al 3 T compounds. Ab-initio electronic total-energy calculations reveal surprisingly large structural-energy differences, and show that the phase stability of both stoichiometric and ternary-substituted compounds correlates closely with a quasigap in the electronic density of states (DOS). Secondly, ab-initio calculations for the structural stability of the icosahedrally based Al 12 W structure reveal similar quasigap effects, and provide a simple physical explanation for the stability of the complex aluminide structures. Finally, parametrized tight-binding model calculations for the Al-Mn quasicrystal reveal a large spread in the local Mn DOS behavior, and support a two-site model for the quasicrystal's magnetic behavior

  14. Electronic states and nature of bonding of the molecule PdGe by all electron ab initio HF–CI calculations and mass spectrometric equilibrium experiments

    DEFF Research Database (Denmark)

    Shim, Irene; Kingcade, Joseph E. , Jr.; Gingerich, Karl A.

    1986-01-01

    In the present work we present all-electron ab initio Hartree–Fock (HF) and configuration interaction (CI) calculations of six electronic states of the PdGe molecule. The molecule is predicted to have a 3Pi ground state and two low-lying excited states 3Sigma− and 1Sigma+. The electronic structure...

  15. Parallelization for first principles electronic state calculation program

    International Nuclear Information System (INIS)

    Watanabe, Hiroshi; Oguchi, Tamio.

    1997-03-01

    In this report we study the parallelization for First principles electronic state calculation program. The target machines are NEC SX-4 for shared memory type parallelization and FUJITSU VPP300 for distributed memory type parallelization. The features of each parallel machine are surveyed, and the parallelization methods suitable for each are proposed. It is shown that 1.60 times acceleration is achieved with 2 CPU parallelization by SX-4 and 4.97 times acceleration is achieved with 12 PE parallelization by VPP 300. (author)

  16. Boson structure functions from inelastic electron scattering

    International Nuclear Information System (INIS)

    De Jager, C.W.

    1986-01-01

    The even /sup 104-110/Pd isotopes and /sup 196/Pt have been investigated at NIKHEF-K by high-resolution inelastic electron scattering. A new IBA-2 calculation has been performed for the Pd isotopes, in which the ratio of the proton and neutron coupling constants is taken from pion scattering. One set of boson structure functions sufficed for the description of the first and second E2-excitations in all Pd isotopes. The data showed no sensitivity for different structure functions for proton and neutron bosons. A preliminary analysis of a number of negative parity states (3/sup -/,5/sup -/ and 7/sup -/), observed in /sup 196/Pt, was performed through the introduction of an f-boson. The first E4-excitation in the palladium isotopes can be reasonably described with a β-structure function, but all other E4-excitations require the introduction of g-boson admixtures

  17. Electronic structure and electron dynamics at Si(100)

    Energy Technology Data Exchange (ETDEWEB)

    Weinelt, M. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Max-Born-Institut, Berlin (Germany); Kutschera, M.; Schmidt, R.; Orth, C.; Fauster, T. [Universitaet Erlangen-Nuernberg, Lehrstuhl fuer Festkoerperphysik, Erlangen (Germany); Rohlfing, M. [International University Bremen, School of Engineering and Science, P.O. Box 750 561, Bremen (Germany)

    2005-02-01

    The electronic structure and electron dynamics at a Si(100) surface is studied by two-photon photoemission (2PPE). At 90 K the occupied D{sub up} dangling-bond state is located 150{+-}50 meV below the valence-band maximum (VBM) at the center of the surface Brillouin zone anti {gamma} and exhibits an effective hole mass of (0.5{+-}0.15)m{sub e}. The unoccupied D{sub down} band has a local minimum at anti {gamma} at 650{+-}50 meV above the VBM and shows strong dispersion along the dimer rows of the c(4 x 2) reconstructed surface. At 300 K the D{sub down} position shifts comparable to the Si conduction-band minimum by 40 meV to lower energies but the dispersion of the dangling-bond states is independent of temperature. The surface band bending for p-doped silicon is less than 30 meV, while acceptor-type defects cause significant and preparation-dependent band bending on n-doped samples. 2PPE spectra of Si(100) are dominated by interband transitions between the occupied and unoccupied surface states and emission out of transiently and permanently charged surface defects. Including electron-hole interaction in many-body calculations of the quasi-particle band structure leads us to assign a dangling-bond split-off state to a quasi-one-dimensional surface exciton with a binding energy of 130 meV. Electrons resonantly excited to the unoccupied D{sub down} dangling-bond band with an excess energy of about 350 meV need 1.5{+-}0.2 ps to scatter via phonon emission to the band bottom at anti {gamma} and relax within 5 ps with an excited hole in the occupied surface band to form an exciton living for nanoseconds. (orig.)

  18. Effective operators in nuclear-structure calculations

    International Nuclear Information System (INIS)

    Barrett, Bruce R

    2005-01-01

    A brief review of the history of the use of many-body perturbation theory to determine effective operators for shell-model calculations, i.e., for calculations in truncated model spaces, is given, starting with the ground-breaking work of Arima and Horie for electromagnetic moments. The problems encountered in utilizing this approach are discussed. New methods based on unitary-transformation approaches are introduced and analyzed. The old problems persist, but the new methods allow us to obtain a better insight into the nature of the physics involved in these processes

  19. EELOSS: the program for calculation of electron energy loss data

    International Nuclear Information System (INIS)

    Tanaka, Shun-ichi

    1980-10-01

    A computer code EELOSS has been developed to obtain the electron energy loss data required for shielding and dosimetry of beta- and gamma-rays in nuclear plants. With this code, the following data are obtainable for any energy from 0.01 to 15 MeV in any medium (metal, insulator, gas, compound, or mixture) composed of any choice of 69 elements with atomic number 1 -- 94: a) Collision stopping power, b) Restricted collision stopping power, c) Radiative stopping power, and d) Bremsstrahlung production cross section. The availability of bremsstrahlung production cross section data obtained by the EELOSS code is demonstrated by the comparison of calculated gamma-ray spectrum with measured one in Pb layer, where electron-photon cascade is included implicitly. As a result, it is concluded that the uncertainty in the bremsstrahlung production cross sections is negligible in the practical shielding calculations of gamma rays of energy less than 15 MeV, since the bremsstrahlung production cross sections increase with the gamma-ray energy and the uncertainty for them decreases with increasing the gamma-ray energy. Furthermore, the accuracy of output data of the EELOSS code is evaluated in comparison with experimental data, and satisfactory agreements are observed concerning the stopping power. (J.P.N.)

  20. Electronic structure of point defects in semiconductors

    International Nuclear Information System (INIS)

    Bruneval, Fabien

    2014-01-01

    This 'Habilitation a diriger des Recherches' memoir presents most of my scientific activities during the past 7 years, in the field of electronic structure calculations of defects in solids. Point defects (vacancies, interstitials, impurities) in functional materials are a key parameter to determine if these materials will actually fill the role they have been assigned or not. Indeed, the presence of defects cannot be avoided when the temperature is increased or when the material is subjected to external stresses, such as irradiation in the nuclear reactors and in artificial satellites with solar radiations. However, in many cases, defects are introduced in the materials on purpose to tune the electronic transport, optical or even magnetic properties. This procedure is called the doping of semiconductors, which is the foundation technique for transistors, diodes, or photovoltaic cells. However, doping is not always straightforward and unexpected features may occur, such as doping asymmetry or Fermi level pinning, which can only be explained by complex phenomena involving different types of defects or complexes of defects. In this context, the calculations of electronic structure ab initio is an ideal tool to complement the experimental observations, to gain the understanding of phenomena at the atomic level, and even to predict the properties of defects. The power of the ab initio calculations comes from their ability to describe any system of electrons and nuclei without any specific adjustment. But although there is a strong need for numerical simulations in this field, the ab initio calculations for defects are still under development as of today. The work presented in this memoir summarizes my contributions to methodological developments on this subject. These developments have followed two main tracks. The first topic is the better understanding of the unavoidable finite size effects. Indeed, defects in semiconductors or insulators are generally present in

  1. Assessing the effect of electron density in photon dose calculations

    International Nuclear Information System (INIS)

    Seco, J.; Evans, P. M.

    2006-01-01

    Photon dose calculation algorithms (such as the pencil beam and collapsed cone, CC) model the attenuation of a primary photon beam in media other than water, by using pathlength scaling based on the relative mass density of the media to water. In this study, we assess if differences in the electron density between the water and media, with different atomic composition, can influence the accuracy of conventional photon dose calculations algorithms. A comparison is performed between an electron-density scaling method and the standard mass-density scaling method for (i) tissues present in the human body (such as bone, muscle, etc.), and for (ii) water-equivalent plastics, used in radiotherapy dosimetry and quality assurance. We demonstrate that the important material property that should be taken into account by photon dose algorithms is the electron density, and not the mass density. The mass-density scaling method is shown to overestimate, relative to electron-density predictions, the primary photon fluence for tissues in the human body and water-equivalent plastics, where 6%-7% and 10% differences were observed respectively for bone and air. However, in the case of patients, differences are expected to be smaller due to the large complexity of a treatment plan and of the patient anatomy and atomic composition and of the smaller thickness of bone/air that incident photon beams of a treatment plan may have to traverse. Differences have also been observed for conventional dose algorithms, such as CC, where an overestimate of the lung dose occurs, when irradiating lung tumors. The incorrect lung dose can be attributed to the incorrect modeling of the photon beam attenuation through the rib cage (thickness of 2-3 cm in bone upstream of the lung tumor) and through the lung and the oversimplified modeling of electron transport in convolution algorithms. In the present study, the overestimation of the primary photon fluence, using the mass-density scaling method, was shown

  2. Electronic structure and ionicity of actinide oxides from first principles

    DEFF Research Database (Denmark)

    Petit, Leon; Svane, Axel; Szotek, Z.

    2010-01-01

    The ground-state electronic structures of the actinide oxides AO, A2O3, and AO2 (A=U, Np, Pu, Am, Cm, Bk, and Cf) are determined from first-principles calculations, using the self-interaction corrected local spin-density approximation. Emphasis is put on the degree of f-electron localization, whi...

  3. Electronic structure and equilibrium properties of hcp titanium

    Indian Academy of Sciences (India)

    The electronic structures of hexagonal-close-packed divalent titanium (3-d) and zirconium (4-d) transition metals are studied by using a non-local model potential method. From the present calculation of energy bands, Fermi energy, density of states and the electronic heat capacity of these two metals are determined and ...

  4. Electronic structure of semiconductor interfaces

    Energy Technology Data Exchange (ETDEWEB)

    Herman, F

    1983-02-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered.

  5. Electronic structure of semiconductor interfaces

    International Nuclear Information System (INIS)

    Herman, F.

    1983-01-01

    The study of semiconductor interfaces is one of the most active and exciting areas of current semiconductor research. Because interfaces play a vital role in modern semiconductor technology (integrated circuits, heterojunction lasers, solar cells, infrared detectors, etc.), there is a strong incentive to understand interface properties at a fundamental level and advance existing technology thereby. At the same time, technological advances such as molecular beam epitaxy have paved the way for the fabrication of semiconductor heterojunctions and superlattices of novel design which exhibit unusual electronic, optical, and magnetic properties and offer unique opportunities for fundamental scientific research. A general perspective on this subject is offered treating such topics as the atomic and electronic structure of semiconductor surfaces and interfaces; oxidation and oxide layers; semiconductor heterojunctions and superlattices; rectifying metal-semiconductor contacts; and interface reactions. Recent progress is emphasized and some future directions are indicated. In addition, the role that large-scale scientific computation has played in furthering our theoretical understanding of semiconductor surfaces and interfaces is discussed. Finally, the nature of theoretical models, and the role they play in describing the physical world is considered. (Author) [pt

  6. Benchmark Calculations for Electron Collisions with Complex Atoms

    International Nuclear Information System (INIS)

    Zatsarinny, Oleg; Bartschat, Klaus

    2014-01-01

    The B-spline R-matrix (BSR) approach [1,2] is based on the non-perturbative close-coupling method. As such it is, in principle, based on an exact expansion of the solution of the time-independent Schrödinger equation, as an infinite sum/integral of N-electron target states coupled to the wave function of the scattering projectile. The N-electron target states, again, can in principle be calculated with almost arbitrary accuracy using sufficiently large configuration-interaction expansions and the correct interaction hamiltonian. In practice, of course, the infinite expansions have to be cut off in some way and the exact hamiltonian may not be available. In the collision part of the BSR method, the integral over the ionization continuum and the infinite sum over high-lying Rydberg states are replaced by a finite sum over square-integrable pseudo-states. Also, a number of inner shells are treated as (partially) inert, i.e., a minimum number of electrons are required in those subshells.

  7. Electronic and optical properties of GaN under pressure: DFT calculations

    Science.gov (United States)

    Javaheri, Sahar; Boochani, Arash; Babaeipour, Manuchehr; Naderi, Sirvan

    2017-12-01

    Optical and electronic properties of ZB, RS and WZ structures of gallium nitride (GaN) are studied in equilibrium and under pressure using the first-principles calculation in the density functional theory (DFT) framework to obtain quantities like dielectric function, loss function, reflectance and absorption spectra, refractive index and their relation parameters. The electronic properties are studied using EV-GGA and GGA approximations and the results calculated by EV-GGA approximation were found to be much closer to the experimental results. The interband electron transitions are studied using the band structure and electron transition peaks in the imaginary part of the dielectric function; these transitions occur in three structures from N-2p orbital to Ga-4s and Ga-4p orbitals in the conduction band. Different optical properties of WZ structure were calculated in two polarization directions of (100) and (001) and the results were close to each other. Plasmon energy corresponding to the main peak of the energy-loss function in RS with the value of 26 eV was the highest one, which increased under pressure. In general, RS shows more different properties than WZ and ZB.

  8. Variational cellular model of the molecular and crystal electronic structure

    International Nuclear Information System (INIS)

    Ferreira, L.G.; Leite, J.R.

    1977-12-01

    A variational version of the cellular method is developed to calculate the electronic structure of molecules and crystals. Due to the simplicity of the secular equation, the method is easy to be implemented. Preliminary calculations on the hydrogen molecular ion suggest that it is also accurate and of fast convergence [pt

  9. Enamel dose calculation by electron paramagnetic resonance spectral simulation technique

    International Nuclear Information System (INIS)

    Dong Guofu; Cong Jianbo; Guo Linchao; Ning Jing; Xian Hong; Wang Changzhen; Wu Ke

    2011-01-01

    Objective: To optimize the enamel electron paramagnetic resonance (EPR) spectral processing by using the EPR spectral simulation method to improve the accuracy of enamel EPR dosimetry and reduce artificial error. Methods: The multi-component superimposed EPR powder spectral simulation software was developed to simulate EPR spectrum models of the background signal (BS) and the radiation- induced signal (RS) of irradiated enamel respectively. RS was extracted from the multi-component superimposed spectrum of irradiated enamel and its amplitude was calculated. The dose-response curve was then established for calculating the doses of a group of enamel samples. The result of estimated dose was compared with that calculated by traditional method. Results: BS was simulated as a powder spectrum of gaussian line shape with the following spectrum parameters: g=2.00 35 and Hpp=0.65-1.1 mT, RS signal was also simulated as a powder spectrum but with axi-symmetric spectrum characteristics. The spectrum parameters of RS were: g ⊥ =2.0018, g ‖ =1.9965, Hpp=0.335-0.4 mT. The amplitude of RS had a linear response to radiation dose with the regression equation as y=240.74x + 76 724 (R 2 =0.9947). The expectation of relative error of dose estimation was 0.13. Conclusions: EPR simulation method has improved somehow the accuracy and reliability of enamel EPR dose estimation. (authors)

  10. Calculation of the electronic and magnetic structures of 3d impurities in the Hcp Fe matrix; Calculo da estrutura eletronica e magnetica de impurezas 3d na matriz do Fe HCP

    Energy Technology Data Exchange (ETDEWEB)

    Franca, Fernando

    1995-12-31

    In this work we investigate the local magnetic properties and the electronic structure of HCP Fe, as well introducing transition metals atoms 3d (Cs, Ti, Cr, Mn, Co, Ni, Cu, Zn) in HCP iron matrix. We employed the discrete variational method (DVM), which is an orbital molecular method which incorporate the Hartree-Fock-Slater theory and the linear combination of atomic orbitals (LCAO), in the self-consistent charge approximation and the local density approximation of Von Barth and Hedin to the exchange-correlation potential. We used the embedded cluster model to investigate the electronic structure and the local magnetic properties for the central atom of a cluster of 27 atoms immersed in the microcrystal representing the HCP Fe. (author) 32 refs., 19 figs., 2 tabs.

  11. Calculation on spectrum of direct DNA damage induced by low-energy electrons including dissociative electron attachment.

    Science.gov (United States)

    Liu, Wei; Tan, Zhenyu; Zhang, Liming; Champion, Christophe

    2017-03-01

    In this work, direct DNA damage induced by low-energy electrons (sub-keV) is simulated using a Monte Carlo method. The characteristics of the present simulation are to consider the new mechanism of DNA damage due to dissociative electron attachment (DEA) and to allow determining damage to specific bases (i.e., adenine, thymine, guanine, or cytosine). The electron track structure in liquid water is generated, based on the dielectric response model for describing electron inelastic scattering and on a free-parameter theoretical model and the NIST database for calculating electron elastic scattering. Ionization cross sections of DNA bases are used to generate base radicals, and available DEA cross sections of DNA components are applied for determining DNA-strand breaks and base damage induced by sub-ionization electrons. The electron elastic scattering from DNA components is simulated using cross sections from different theoretical calculations. The resulting yields of various strand breaks and base damage in cellular environment are given. Especially, the contributions of sub-ionization electrons to various strand breaks and base damage are quantitatively presented, and the correlation between complex clustered DNA damage and the corresponding damaged bases is explored. This work shows that the contribution of sub-ionization electrons to strand breaks is substantial, up to about 40-70%, and this contribution is mainly focused on single-strand break. In addition, the base damage induced by sub-ionization electrons contributes to about 20-40% of the total base damage, and there is an evident correlation between single-strand break and damaged base pair A-T.

  12. Excited state electron and energy relays in supramolecular dinuclear complexes revealed by ultrafast optical and X-ray transient absorption spectroscopy† †Electronic supplementary information (ESI) available: Synthesis schemes, experimental methods, NMR spectra, X-ray crystallographic information, emission spectra, cyclic voltammetry, electronic structure calculations, data analysis and numerical methods, and other additional figures. CCDC 1561879. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc04055e

    Science.gov (United States)

    Kohler, Lars; Hadt, Ryan G.; Zhang, Xiaoyi; Liu, Cunming

    2017-01-01

    The kinetics of photoinduced electron and energy transfer in a family of tetrapyridophenazine-bridged heteroleptic homo- and heterodinuclear copper(i) bis(phenanthroline)/ruthenium(ii) polypyridyl complexes were studied using ultrafast optical and multi-edge X-ray transient absorption spectroscopies. This work combines the synthesis of heterodinuclear Cu(i)–Ru(ii) analogs of the homodinuclear Cu(i)–Cu(i) targets with spectroscopic analysis and electronic structure calculations to first disentangle the dynamics at individual metal sites by taking advantage of the element and site specificity of X-ray absorption and theoretical methods. The excited state dynamical models developed for the heterodinuclear complexes are then applied to model the more challenging homodinuclear complexes. These results suggest that both intermetallic charge and energy transfer can be observed in an asymmetric dinuclear copper complex in which the ground state redox potentials of the copper sites are offset by only 310 meV. We also demonstrate the ability of several of these complexes to effectively and unidirectionally shuttle energy between different metal centers, a property that could be of great use in the design of broadly absorbing and multifunctional multimetallic photocatalysts. This work provides an important step toward developing both a fundamental conceptual picture and a practical experimental handle with which synthetic chemists, spectroscopists, and theoreticians may collaborate to engineer cheap and efficient photocatalytic materials capable of performing coulombically demanding chemical transformations. PMID:29629153

  13. Microdosimetry calculations for monoenergetic electrons using Geant4-DNA combined with a weighted track sampling algorithm.

    Science.gov (United States)

    Famulari, Gabriel; Pater, Piotr; Enger, Shirin A

    2017-07-07

    The aim of this study was to calculate microdosimetric distributions for low energy electrons simulated using the Monte Carlo track structure code Geant4-DNA. Tracks for monoenergetic electrons with kinetic energies ranging from 100 eV to 1 MeV were simulated in an infinite spherical water phantom using the Geant4-DNA extension included in Geant4 toolkit version 10.2 (patch 02). The microdosimetric distributions were obtained through random sampling of transfer points and overlaying scoring volumes within the associated volume of the tracks. Relative frequency distributions of energy deposition f(>E)/f(>0) and dose mean lineal energy ([Formula: see text]) values were calculated in nanometer-sized spherical and cylindrical targets. The effects of scoring volume and scoring techniques were examined. The results were compared with published data generated using MOCA8B and KURBUC. Geant4-DNA produces a lower frequency of higher energy deposits than MOCA8B. The [Formula: see text] values calculated with Geant4-DNA are smaller than those calculated using MOCA8B and KURBUC. The differences are mainly due to the lower ionization and excitation cross sections of Geant4-DNA for low energy electrons. To a lesser extent, discrepancies can also be attributed to the implementation in this study of a new and fast scoring technique that differs from that used in previous studies. For the same mean chord length ([Formula: see text]), the [Formula: see text] calculated in cylindrical volumes are larger than those calculated in spherical volumes. The discrepancies due to cross sections and scoring geometries increase with decreasing scoring site dimensions. A new set of [Formula: see text] values has been presented for monoenergetic electrons using a fast track sampling algorithm and the most recent physics models implemented in Geant4-DNA. This dataset can be combined with primary electron spectra to predict the radiation quality of photon and electron beams.

  14. Electronic structure and optical properties of solid C60

    International Nuclear Information System (INIS)

    Mattesini, M.; Ahuja, R.; Sa, L.; Hugosson, H.W.; Johansson, B.; Eriksson, O.

    2009-01-01

    The electronic structure and the optical properties of face-centered-cubic C 60 have been investigated by using an all-electron full-potential method. Our ab initio results show that the imaginary dielectric function for high-energy values looks very similar to that of graphite, revealing close electronic structure similarities between the two systems. We have also identified the origin of different peaks in the dielectric function of fullerene by means of the calculated electronic density of states. The computed optical spectrum compares fairly well with the available experimental data for the Vis-UV absorption spectrum of solid C 60 .

  15. A practical approach for electron monitor unit calculation

    International Nuclear Information System (INIS)

    Choi, David; Patyal, Baldev; Cho, Jongmin; Cheng, Ing Y; Nookala, Prashanth

    2009-01-01

    Electron monitor unit (MU) calculation requires measured beam data such as the relative output factor (ROF) of a cone, insert correction factor (ICF) and effective source-to-surface distance (ESD). Measuring the beam data to cover all possible clinical cases is not practical for a busy clinic because it takes tremendous time and labor. In this study, we propose a practical approach to reduce the number of data measurements without affecting accuracy. It is based on two findings of dosimetric properties of electron beams. One is that the output ratio of two inserts is independent of the cone used, and the other is that ESD is a function of field size but independent of cone and jaw opening. For the measurements to prove the findings, a parallel plate ion chamber (Markus, PTW 23343) with an electrometer (Cardinal Health 35040) was used. We measured the outputs to determine ROF, ICF and ESD of different energies (5-21 MeV). Measurements were made in a Plastic Water(TM) phantom or in water. Three linear accelerators were used: Siemens MD2 (S/N 2689), Siemens Primus (S/N 3305) and Varian Clinic 21-EX (S/N 1495). With these findings, the number of data set to be measured can be reduced to less than 20% of the data points. (note)

  16. Electronic structure of incident carbon ions on a graphite surface

    International Nuclear Information System (INIS)

    Kiuchi, Masato; Takeuchi, Takae; Yamamoto, Masao.

    1997-01-01

    The electronic structure of an incident carbon ion on a graphite surface is discussed on the basis of ab initio molecular orbital calculations. A carbon cation forms a covalent bond with the graphite, and a carbon nonion is attracted to the graphite surface through van der Waals interaction. A carbon anion has no stable state on a graphite surface. The charge effects of incident ions become clear upon detailed examination of the electronic structure. (author)

  17. Electronic and chemical properties of graphene-based structures:

    DEFF Research Database (Denmark)

    Vanin, Marco

    In the present thesis several aspects of graphene-based structures have been investigated using density functional theory calculations to solve the electronic structure problem. A review of the implementation of a localized basis-set within the projector augmented wave method - the way of describ...... are attractive candidates although issues regarding the poisoning of the active site remain to be addressed....

  18. Electronic structure of palladium and its relation to uv spectroscopy

    DEFF Research Database (Denmark)

    Christensen, N.E.

    1976-01-01

    The electronic-energy-band structure of palladium has been calculated by means of the relativistic augmented-plane-wave method covering energies up to 30 eV above the Fermi level. The optical interband transitions producing structure in the dielectric function up to photon energies of 25 eV have ...

  19. Electronic structure of A15 compounds

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1980-01-01

    For the past twenty-five years compounds with the A15 crystal structure have dominated the class of high temperature superconductors. The crystal structure of an A15 compound A 3 B is cubic (space group O/sub h/ 3 ). However, the site symmetry (D/sub 2d/) of the A atoms is much lower than cubic, an unusual occurrence in cubic binary compounds. Variations on this theme have supplied the basis of many theoretical models of the anomalous temperature (T) dependence of normal state properties and the low temperature cubic reversible tetragonal structural transformations which accompany high values of T/sub c/ in A15 compounds. In this paper results of self-consistent pseudopotential band structure calculations are used to assess some important aspects of the unique and unusual behavior in A15 compounds: (1) the role of the B atom in determining the overall electronic structure will be shown to be important; (2) the effect of the low site symmetry of the A atom on the charge density and potential will be assessed; and (3) the bonding will be shown to be metallic-covalent with no significant A-B charge transfer

  20. One-Electron Theory of Metals. Cohesive and Structural Properties

    DEFF Research Database (Denmark)

    Skriver, Hans Lomholt

    The work described in the report r.nd the 16 accompanying publications is based upon a one-electron theory obtained within the local approximation to density-functional theory, and deals with the ground state of metals as obtained from selfconsistent electronic-structure calculations performed...... by means of the Linear Muffin-Tin Orbital (LMTO) method. It has been the goal of the work to establish how well this one-electron approach describes physical properties such as the crystal structures of the transition metals, the structural phase transitions in the alkali, alkaline earth, and rare earth...

  1. Electronic structure of the high-temperature oxide superconductors

    International Nuclear Information System (INIS)

    Pickett, W.E.

    1989-01-01

    Since the discovery of superconductivity above 30 K by Bednorz and Mueller in the La copper oxide system, the critical temperature has been raised to 90 K in YBa 2 Cu 3 O 7 and to 110 and 125 K in Bi-based and Tl-based copper oxides, respectively. In the two years since this Nobel-prize-winning discovery, a large number of electronic structure calculations have been carried out as a first step in understanding the electronic properties of these materials. In this paper these calculations (mostly of the density-functional type) are gathered and reviewed, and their results are compared with the relevant experimental data. The picture that emerges is one in which the important electronic states are dominated by the copper d and oxygen p orbitals, with strong hybridization between them. Photon, electron, and positron spectroscopies provide important information about the electronic states, and comparison with electronic structure calculations indicates that, while many features can be interpreted in terms of existing calculations, self-energy corrections (''correlations'') are important for a more detailed understanding. The antiferromagnetism that occurs in some regions of the phase diagram poses a particularly challenging problem for any detailed theory. The study of structural stability, lattice dynamics, and electron-phonon coupling in the copper oxides is also discussed. Finally, a brief review is given of the attempts so far to identify interaction constants appropriate for a model Hamiltonian treatment of many-body interactions in these materials

  2. Structural and electronic properties of Pb-doped Bi{sub 2}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10}: Comparison of LDA and GGA calculations

    Energy Technology Data Exchange (ETDEWEB)

    Camargo-Martínez, J.A., E-mail: jcamargo@unitropico.edu.co [Grupo de Investigación en Ciencias Básicas, Aplicación e Innovación - CIBAIN, Fundación Universitaria Internacional del Trópico Americano– Unitrópico, Yopal, Casanare (Colombia); Martínez-Pieschacón, D.J. [Departamento de Ciencias Básicas, Universidad Santo Tomás, Tunja, Boyaca (Colombia); Baquero, R. [Departamento de Física, CINVESTAV-IPN, Av. IPN 2508, 07360, México (Mexico)

    2017-04-15

    Highlights: • We present for the first time the effects of Pb doping on structural and electronic properties of Bi{sub 2}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10} (Bi2223) using GGA, compared with LDA results. • We found the Pb concentration for which the Bi–O pockets disappear from the Fermi Surface in the Bi2223 compound using GGA and LDA, respectively. - Abstract: We use Density Functional Theory to study the effects on the crystal structure and the electronic band structure of substituting Pb for Bi in Bi{sub 2}Sr{sub 2}Ca{sub 2}Cu{sub 3}O{sub 10}. We further use the Local Density Approximation (LDA) and the Generalized Gradient Approximation (GGA). The Virtual Crystal Approximation (VCA) was used to account for the substitution. We found that GGA reproduces better the lattice parameters although in both cases the internal coordinates were reproduced with some uncertainties. We further looked at the behavior of the so called Bi–O pockets, some electronic states that originate on the Bi–O planes and that appear on the Fermi surface (FS) in contradiction to the experimental evidence. We found that LDA and GGA differ on that subject. With 26% Pb and using LDA, the Bi–O pockets run away from the FS. But when GGA is used, it is needed up to 35% Pb to make the Bi–O pockets disappear from the FS. In the last case, once the Bi–O pockets are removed from the FS, we get a very good agreement with angular resolved photo-emission (ARPES) and nuclear magnetic resonance (NMR) experiments.

  3. Elasticity, electronic properties and hardness of MoC investigated by first principles calculations

    International Nuclear Information System (INIS)

    Liu, YangZhen; Jiang, YeHua; Feng, Jing; Zhou, Rong

    2013-01-01

    The crystal structure, cohesive energy, formation enthalpy, mechanical anisotropy, electronic properties and hardness of α−MoC, β−MoC and γ−MoC are investigated by the first-principles calculations. The elastic constants and the bulk moduli, shear moduli, Young's moduli are calculated. The Young's modulus values of α−MoC, β−MoC and γ−MoC are 395.6 GPa, 551.2 GPa and 399.5 GPa, respectively. The surface constructions of Young's moduli identify the mechanical anisotropy of molybdenum carbide, and the results show that anisotropy of α−MoC is stronger than others. The electronic structure indicates that the bonding behaviors of MoC are the combinations of covalent and metallic bonds. The hardness of β−MoC is obviously higher than those of α−MoC and γ−MoC

  4. The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft x-ray spectroscopy and ab initio calculations

    OpenAIRE

    Magnuson, Martin; Mattesini, Maurizio; Bugnet, Matthieu; Eklund, Per

    2015-01-01

    The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr$_{2}$GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission measurements reveal differences between the in-plane and out-of-plane bonding at the (0001) interfaces of Cr$_{2}$GeC. The Cr $L_{2,3}$, C $K$, and Ge $M_{1}$, $M_{2,3}$ emission spectra are interpreted with first-principles density-functional theory (DFT)...

  5. Study of electronic and structural properties of CaS

    International Nuclear Information System (INIS)

    Mirfenderski, M.; Akbarzdeh, H.; Mokhtari, A.

    2003-01-01

    The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave method within the local density approximation and generalized gradient approximation for the exchange -correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, bulk modulus and its pressure derivative and transition pressure are in reasonable agreement with the experimental values. For electronic properties, the obtained value for band gap is smaller than the experimental value as well as other calculated results based on density functional theory. Engel and Vosko calculated an exchange potential for some atoms within the so-called optimize-potential model and then used the virial relation and constructed a new exchange-correlation functional. We used that functional and obtained reasonable results for band gap. Finally we investigated the possibility for a third phase ( Zinc Blend structure) for this crystal

  6. Extraordinary electronic properties in uncommon structure types

    Science.gov (United States)

    Ali, Mazhar Nawaz

    In this thesis I present the results of explorations into several uncommon structure types. In Chapter 1 I go through the underlying idea of how we search for new compounds with exotic properties in solid state chemistry. The ideas of exploring uncommon structure types, building up from the simple to the complex, using chemical intuition and thinking by analogy are discussed. Also, the history and basic concepts of superconductivity, Dirac semimetals, and magnetoresistance are briefly reviewed. In chapter 2, the 1s-InTaS2 structural family is introduced along with the discovery of a new member of the family, Ag0:79VS2; the synthesis, structure, and physical properties of two different polymorphs of the material are detailed. Also in this chapter, we report the observation of superconductivity in another 1s structure, PbTaSe2. This material is especially interesting due to it being very heavy (resulting in very strong spin orbit coulping (SOC)), layered, and noncentrosymmetric. Electronic structure calculations reveal the presence of a bulk 3D Dirac cone (very similar to graphene) that is gapped by SOC originating from the hexagonal Pb layer. In Chapter 3 we show the re-investigation of the crystal structure of the 3D Dirac semimetal, Cd3As2. It is found to be centrosymmetric, rather than noncentrosymmetric, and as such all bands are spin degenerate and there is a 4-fold degenerate bulk Dirac point at the Fermi level, making Cd3As2 a 3D electronic analog to graphene. Also, for the first time, scanning tunneling microscopy experiments identify a 2x2 surface reconstruction in what we identify as the (112) cleavage plane of single crystals; needle crystals grow with a [110] long axis direction. Lastly, in chapter 4 we report the discovery of "titanic" (sadly dubbed ⪉rge, nonsaturating" by Nature editors and given the acronym XMR) magnetoresistance (MR) in the non-magnetic, noncentrosymmetric, layered transition metal dichalcogenide WTe2; over 13 million% at 0.53 K in

  7. Calculation of diffraction patterns associated with electron irradiation induced amorphization of CuTi

    International Nuclear Information System (INIS)

    Devanathan, R.; Meshii, M.; Sabochik, M.J.

    1990-11-01

    A new approach that uses the multislice method in conjunction with molecular dynamics simulations to study electron irradiation induced amorphisation is presented. Diffraction patterns were calculated for CuTi and found to be more sensitive than the pair correlation function to the structural changes preceding amorphisation. The results from this approach and from a study of long range order are presented. 16 refs., 8 figs

  8. Soil structure interaction calculations: a comparison of methods

    International Nuclear Information System (INIS)

    Wight, L.; Zaslawsky, M.

    1976-01-01

    Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes

  9. Soil structure interaction calculations: a comparison of methods

    Energy Technology Data Exchange (ETDEWEB)

    Wight, L.; Zaslawsky, M.

    1976-07-22

    Two approaches for calculating soil structure interaction (SSI) are compared: finite element and lumped mass. Results indicate that the calculations with the lumped mass method are generally conservative compared to those obtained by the finite element method. They also suggest that a closer agreement between the two sets of calculations is possible, depending on the use of frequency-dependent soil springs and dashpots in the lumped mass calculations. There is a total lack of suitable guidelines for implementing the lumped mass method of calculating SSI, which leads to the conclusion that the finite element method is generally superior for calculative purposes.

  10. Electronic structure of single crystal C60

    International Nuclear Information System (INIS)

    Wu, J.; Shen, Z.X.; Dessau, D.S.; Cao, R.; Marshall, D.S.; Pianetta, P.; Lindau, I.; Yang, X.; Terry, J.; King, D.M.; Wells, B.O.; Elloway, D.; Wendt, H.R.; Brown, C.A.; Hunziker, H.; Vries, M.S. de

    1992-01-01

    We report angle-resolved photoemission data from single crystals of C 60 cleaved in UHV. Unlike the other forms of pure carbon, the valence band spectrum of C 60 consists of many sharp features that can be essentially accounted for by the quantum chemical calculations describing individual molecules. This suggests that the electronic structure of solid C 60 is mainly determined by the bonding interactions within the individual molecules. We also observe remarkable intensity modulations of the photoemission features as a function of photon energy, suggesting strong final state effects. Finally, we address the issue of the band width of the HOMO state of C 60 . We assert that the width of the photoemission peak of C 60 does not reflect the intrinsic band width because it is broadened by the non 0-0 transitions via the Franck-Condon principle. Our view point provides a possible reconciliation between these photoemission data and those measured by other techniques. (orig.)

  11. Studies in the electronic structure of matter

    International Nuclear Information System (INIS)

    Swarts, C.A.

    1979-01-01

    Chapter I: Here the results of various theories for the angular distribution of electrons photoemitted from the outermost p-shell of rare gas atoms are compared. The theories compared are (I) the local density theories of Slater (X/sub α/) and of Hohenberg, Kohn and Sham, (II) the pseudopotential method, (III) Hartree-Fock theory as evaluated by Kennedy and Manson, and (IV) Amusia's Random Phase Approximation with Exchange (RPAE). It is shown that the local density theories, although simple, generally fail to produce reliable cross section; the more complicated Hartree-Fock method is no more reliable; the a priori RPAE method is most reliable, but tedious; and the phenomenological pseudopotential method offers a good combination of reliability and simplicity. The muffin-tin approximation, widely used in molecular and condensed matter physics, is examined and found to be adequate. Chapter II: Extended Hueckel theory is applied to GaAs, GaP and to the nitrogen isoelectronic trap in GaAs and GaP. The computed perfect crystal band structures are found to be in reasonable agreement with those computed with empirical pseudopotentials. Nitrogen impurity levels in GaAs and GaP are calculated using a cluster model. Chapter III: By means of model calculations for an independent electron metal, we obtain exact lineshapes for the photon absorption, emission and photoemission spectra of deep core states. We find in each case an X-ray edge anomaly as pedicted by Nozieres and De Dominicis. Sumrules are used as a general check on the calculations and to explain the deviations of the exact theory from the exciton theory away from threshold

  12. Electronic structure of f1 actinide complexes. Pt. 3. Quasi-relativistic density functional calculations of the optical transition energies of PaX62-(X=F,Cl,Br,I)

    International Nuclear Information System (INIS)

    Kaltsoyannis, N.

    1998-01-01

    For pt.II see J. Organomet. Chem., vol.528, p.19, 1997. The four f→f transition energies of the single 5f-based electron of PaX 6 2- (X=F, Cl, Br, I) have been calculated using quasi-relativistic local density functional theory. Excellent agreement ( -1 ) between theory and experiment is obtained for PaCl 6 2- , PaBr 6 2- and PaI 6 2- by variation of the value of α in the Xα exchange-only functional. In contrast, more sophisticated calculational methods including non-local corrections fail to reproduce the experiments well. The PaF 6 2- results are less impressive (up to 1000 cm -1 discrepancy), possibly due to non-aufbau orbital occupations for certain values of α. The values of α employed lie in the range 0.79-0.85, somewhat higher than the most widely used value of 0.7. The theoretical basis for using such values is discussed. (orig.)

  13. Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

    International Nuclear Information System (INIS)

    Khvostenko, O.G.

    2014-01-01

    Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy

  14. Electronically excited states of chloroethylenes: Experiment and DFT calculations in comparison

    Energy Technology Data Exchange (ETDEWEB)

    Khvostenko, O.G., E-mail: khv@mail.ru

    2014-08-15

    Highlights: • B3LYP/6-311 + G(d,p) calculations of chloroethylenes molecules were performed. • Calculations were correlated with experiment on the molecules ground and excited states. • The general pattern of electron structure of chloroethylenes was obtained. • Necessity of this data for chloroethylenes negative ions study was noted. - Abstract: B3LYP/6-311 + G(d,p) calculations of ground and electronically excited states of ethylene, chloroethylene, 1,1-dichloroethylene, 1,2-dichloroethylene-cis, 1,2-dichloroethylene-trans trichloroethylene and tetrachloroethylene molecules have been performed. Molecular orbitals images and orbital correlation diagram are given. The calculation results for chloroethylenes electronically excited states were compared with experimental data from the energy-loss spectra obtained and generally considered previously by C.F. Koerting, K.N. Walzl and A. Kupperman. Several new additional triplet and singlet transitions were pointed out in these spectra considering the calculation results. The finding of the additional transitions was supported by the UV absorption spectrum of trichloroethylene recorded in big cuvette (10 cm), where the first three triplet and two low-intensive forbidden singlet transitions were registered. The first triplet of this compound was recorded to be at the same energy as was found with the energy-loss spectroscopy.

  15. The origin of anisotropy and high density of states in the electronic structure of Cr2GeC by means of polarized soft x-ray spectroscopy and ab initio calculations

    Science.gov (United States)

    Magnuson, Martin; Mattesini, Maurizio; Bugnet, Matthieu; Eklund, Per

    2015-10-01

    The anisotropy in the electronic structure of the inherently nanolaminated ternary phase Cr2GeC is investigated by bulk-sensitive and element selective soft x-ray absorption/emission spectroscopy. The angle-resolved absorption/emission measurements reveal differences between the in-plane and out-of-plane bonding at the (0001) interfaces of Cr2GeC. The Cr L 2, 3, C K, and Ge M 1, M 2, 3 emission spectra are interpreted with first-principles density-functional theory (DFT) including core-to-valence dipole transition matrix elements. For the Ge 4s states, the x-ray emission measurements reveal two orders of magnitude higher intensity at the Fermi level than DFT within the General Gradient Approximation (GGA) predicts. We provide direct evidence of anisotropy in the electronic structure and the orbital occupation that should affect the thermal expansion coefficient and transport properties. As shown in this work, hybridization and redistribution of intensity from the shallow 3d core levels to the 4s valence band explain the large Ge density of states at the Fermi level.

  16. Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations.

    Science.gov (United States)

    Dai, Peng; Jiang, Nan; Tan, Ren-Xiang

    2016-01-01

    Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

  17. Calculation of nuclear excitation in an electron transition

    Energy Technology Data Exchange (ETDEWEB)

    Pisk, K. (Institut Rudjer Boskovic, Zagreb (Yugoslavia)); Kaliman, Z. (Rijeka Univ. (Yugoslavia). Faculty of Pedagogics); Logan, B.A. (Ottawa Univ., ON (Canada). Ottawa-Carleton Centre for Physics)

    1989-11-06

    We have made a theoretical investigation of nuclear excitation during an electron transition (NEET). Our approach allows us to express the NEET probabilities in terms of the excited nuclear level width, the energy difference between the nuclear and electron transition, the Coulomb interaction between the initial electron states, and the electron level width. A comparison is made with the available experimental results. (orig.).

  18. Self-consistent field variational cellular method as applied to the band structure calculation of sodium

    International Nuclear Information System (INIS)

    Lino, A.T.; Takahashi, E.K.; Leite, J.R.; Ferraz, A.C.

    1988-01-01

    The band structure of metallic sodium is calculated, using for the first time the self-consistent field variational cellular method. In order to implement the self-consistency in the variational cellular theory, the crystal electronic charge density was calculated within the muffin-tin approximation. The comparison between our results and those derived from other calculations leads to the conclusion that the proposed self-consistent version of the variational cellular method is fast and accurate. (author) [pt

  19. Considerations of beta and electron transport in internal dose calculations

    International Nuclear Information System (INIS)

    Bolch, W.E.; Poston, J.W. Sr.

    1990-12-01

    Ionizing radiation has broad uses in modern science and medicine. These uses often require the calculation of energy deposition in the irradiated media and, usually, the medium of interest is the human body. Energy deposition from radioactive sources within the human body and the effects of such deposition are considered in the field of internal dosimetry. In July of 1988, a three-year research project was initiated by the Nuclear Engineering Department at Texas A ampersand M University under the sponsorship of the US Department of Energy. The main thrust of the research was to consider, for the first time, the detailed spatial transport of electron and beta particles in the estimation of average organ doses under the Medical Internal Radiation Dose (MIRD) schema. At the present time (December of 1990), research activities are continuing within five areas. Several are new initiatives begun within the second or third year of the current contract period. They include: (1) development of small-scale dosimetry; (2) development of a differential volume phantom; (3) development of a dosimetric bone model; (4) assessment of the new ICRP lung model; and (5) studies into the mechanisms of DNA damage. A progress report is given for each of these tasks within the Comprehensive Report. In each use, preliminary results are very encouraging and plans for further research are detailed within this document. 22 refs., 13 figs., 1 tab

  20. Considerations of beta and electron transport in internal dose calculations

    Energy Technology Data Exchange (ETDEWEB)

    Bolch, W.E.; Poston, J.W. Sr.

    1990-12-01

    Ionizing radiation has broad uses in modern science and medicine. These uses often require the calculation of energy deposition in the irradiated media and, usually, the medium of interest is the human body. Energy deposition from radioactive sources within the human body and the effects of such deposition are considered in the field of internal dosimetry. In July of 1988, a three-year research project was initiated by the Nuclear Engineering Department at Texas A M University under the sponsorship of the US Department of Energy. The main thrust of the research was to consider, for the first time, the detailed spatial transport of electron and beta particles in the estimation of average organ doses under the Medical Internal Radiation Dose (MIRD) schema. At the present time (December of 1990), research activities are continuing within five areas. Several are new initiatives begun within the second or third year of the current contract period. They include: (1) development of small-scale dosimetry; (2) development of a differential volume phantom; (3) development of a dosimetric bone model; (4) assessment of the new ICRP lung model; and (5) studies into the mechanisms of DNA damage. A progress report is given for each of these tasks within the Comprehensive Report. In each case, preliminary results are very encouraging and plans for further research are detailed within this document.